3-hydroxy-1-(2-phenylethyl)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}piperidin-2-one

• ChemBase编号: 791589
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)CC1(C(=O)N(CCc2ccccc2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)c1ccccc1[nH]2)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c29-24-25(30,13-6-14-28(24)16-11-19-7-2-1-3-8-19)18-27-15-12-23-21(17-27)20-9-4-5-10-22(20)26-23/h1-5,7-10,26,30H,6,11-18H2
• InChIKey: BIHVQGPQYMXOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-phenylethyl)-3-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-phenylethyl)-3-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylmethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4419985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.53735906
• LogD (pH = 7.4): 2.2821577
• Log P: 2.8797295
• 摩尔折射率: 119.5958 cm^3
• 极化性: 47.22901 Å^3
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -5.21
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5