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

• ChemBase ID: 551031
• 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)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C22H23N3O3/c26-20-14-24(13-18-4-2-9-25(18)17-3-1-8-23-12-17)10-7-19(20)16-5-6-21-22(11-16)28-15-27-21/h1-6,8-9,11-12,19-20,26H,7,10,13-15H2/t19-,20+/m0/s1
• InChIKey: SSPXOQJSONEFEV-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34068474
• LogD (pH = 7.4): 1.5411276
• Log P: 2.4759626
• Molar Refractivity: 115.9107 cm^3
• Polarizability: 41.85472 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