(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 339307
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1(c(CN2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ccc1)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H23N3O3/c26-19-14-24(13-17-4-3-10-25(17)22-5-1-2-9-23-22)11-8-18(19)16-6-7-20-21(12-16)28-15-27-20/h1-7,9-10,12,18-19,26H,8,11,13-15H2/t18-,19+/m0/s1
• InChIKey: JEKXOJJKFNYWED-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3851201
• LogD (pH = 7.4): 2.1613832
• Log P: 3.0704203
• Molar Refractivity: 116.2242 cm^3
• Polarizability: 41.179863 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -3.31
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4