N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 559936
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)C1(CCN(CC1)C)O)C
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCc1c(C)[nH]c2c1cc(cc2)C#N
• InChI: InChI=1S/C19H24N4O2/c1-13-15(16-11-14(12-20)3-4-17(16)22-13)5-8-21-18(24)19(25)6-9-23(2)10-7-19/h3-4,11,22,25H,5-10H2,1-2H3,(H,21,24)
• InChIKey: FTSWEBUOKKVQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.728278
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9700156
• LogD (pH = 7.4): -0.20240971
• Log P: 0.7986468
• 摩尔折射率: 97.8811 cm^3
• 极化性: 38.322937 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.97
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4