-
3-(4-hydroxyphenyl)-2-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
-
ChemBase ID:
360219
-
Molecular Formular:
C21H25NO3
-
Molecular Mass:
339.4281
-
Monoisotopic Mass:
339.18344367
-
SMILES and InChIs
SMILES:
C(=O)(C(Cc1ccc(cc1)O)c1ccccc1)N[C@@H]1CC[C@H](CC1)O
Canonical SMILES:
O[C@@H]1CC[C@H](CC1)NC(=O)C(c1ccccc1)Cc1ccc(cc1)O
InChI:
InChI=1S/C21H25NO3/c23-18-10-6-15(7-11-18)14-20(16-4-2-1-3-5-16)21(25)22-17-8-12-19(24)13-9-17/h1-7,10-11,17,19-20,23-24H,8-9,12-14H2,(H,22,25)/t17-,19-,20?
InChIKey:
NOOHIIVANUIOJL-FWNKOSSWSA-N
-
Cite this record
CBID:360219 http://www.chembase.cn/molecule-360219.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(4-hydroxyphenyl)-2-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
|
|
|
IUPAC Traditional name
|
3-(4-hydroxyphenyl)-2-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
|
|
|
Synonyms
|
N-(trans-4-hydroxycyclohexyl)-3-(4-hydroxyphenyl)-2-phenylpropanamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.504762
|
H Acceptors
|
3
|
H Donor
|
3
|
LogD (pH = 5.5)
|
3.2580304
|
LogD (pH = 7.4)
|
3.2546942
|
Log P
|
3.258073
|
Molar Refractivity
|
98.0196 cm3
|
Polarizability
|
38.197224 Å3
|
Polar Surface Area
|
69.56 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
3
|
Log P
|
2.19
|
LOG S
|
-2.96
|
Polar Surface Area
|
69.56 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent