-
(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-3-ol
-
ChemBase ID:
360284
-
Molecular Formular:
C24H31N3O4
-
Molecular Mass:
425.52064
-
Monoisotopic Mass:
425.23145649
-
SMILES and InChIs
SMILES:
[C@@H]1(N2CCN(c3c(OC)cccc3)CC2)[C@H](CN(C1)Cc1cc2c(OCCO2)cc1)O
Canonical SMILES:
COc1ccccc1N1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C24H31N3O4/c1-29-22-5-3-2-4-19(22)26-8-10-27(11-9-26)20-16-25(17-21(20)28)15-18-6-7-23-24(14-18)31-13-12-30-23/h2-7,14,20-21,28H,8-13,15-17H2,1H3/t20-,21-/m0/s1
InChIKey:
LTALTUKJZFZFOI-SFTDATJTSA-N
-
Cite this record
CBID:360284 http://www.chembase.cn/molecule-360284.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-3-ol
|
|
|
IUPAC Traditional name
|
(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-3-ol
|
|
|
Synonyms
|
(3S*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyrrolidinol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.184803
|
H Acceptors
|
7
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-0.3389645
|
LogD (pH = 7.4)
|
1.447261
|
Log P
|
2.2848954
|
Molar Refractivity
|
120.2527 cm3
|
Polarizability
|
46.675472 Å3
|
Polar Surface Area
|
57.64 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
2.82
|
LOG S
|
-2.65
|
Polar Surface Area
|
57.64 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent