2-phenyl-1-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 325678
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: n1c(N2CCC(C(Cc3ccccc3)O)CC2)ccc2c1[nH]cc2
• Canonical SMILES: OC(C1CCN(CC1)c1ccc2c(n1)[nH]cc2)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O/c24-18(14-15-4-2-1-3-5-15)16-9-12-23(13-10-16)19-7-6-17-8-11-21-20(17)22-19/h1-8,11,16,18,24H,9-10,12-14H2,(H,21,22)
• InChIKey: VBZXUMDSYCMQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-phenyl-1-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)ethanol
• 别名: 2-phenyl-1-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.749498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.227203
• LogD (pH = 7.4): 3.7612293
• Log P: 3.7758605
• 摩尔折射率: 97.2624 cm^3
• 极化性: 37.430386 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.76
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4