-
3-(cyclopropylmethyl)-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
-
ChemBase ID:
341009
-
Molecular Formular:
C26H30FN3O4
-
Molecular Mass:
467.5325032
-
Monoisotopic Mass:
467.22203468
-
SMILES and InChIs
SMILES:
N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(oc(c2)C)C)CC1)Cc1ccc(F)cc1)CC1CC1
Canonical SMILES:
Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1cc(oc1C)C
InChI:
InChI=1S/C26H30FN3O4/c1-16-13-22(17(2)34-16)23(31)29-11-9-20(10-12-29)26(14-18-5-7-21(27)8-6-18)24(32)30(25(33)28-26)15-19-3-4-19/h5-8,13,19-20H,3-4,9-12,14-15H2,1-2H3,(H,28,33)
InChIKey:
KSKRPVHKQPHTOL-UHFFFAOYSA-N
-
Cite this record
CBID:341009 http://www.chembase.cn/molecule-341009.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(cyclopropylmethyl)-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
|
|
|
IUPAC Traditional name
|
3-(cyclopropylmethyl)-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
|
|
|
Synonyms
|
3-(cyclopropylmethyl)-5-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-5-(4-fluorobenzyl)-2,4-imidazolidinedione
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
10.527463
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.105623
|
LogD (pH = 7.4)
|
3.105307
|
Log P
|
3.105627
|
Molar Refractivity
|
125.2024 cm3
|
Polarizability
|
47.062733 Å3
|
Polar Surface Area
|
82.86 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
3.16
|
LOG S
|
-6.0
|
Polar Surface Area
|
82.86 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent