1-({[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 738538
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)CN1CCC(C(=O)N)CC1)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)CN1CCC(CC1)C(=O)N)c([nH]2)C
• InChI: InChI=1S/C20H25N5O2/c1-13-16(17-10-14(11-21)2-3-18(17)24-13)4-7-23-19(26)12-25-8-5-15(6-9-25)20(22)27/h2-3,10,15,24H,4-9,12H2,1H3,(H2,22,27)(H,23,26)
• InChIKey: BSYWSSJQKMJHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.685935
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4850351
• LogD (pH = 7.4): 0.15739635
• Log P: 0.5186081
• 摩尔折射率: 104.3211 cm^3
• 极化性: 40.751003 Å^3
• 极化表面积: 115.01 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.44
• 极化表面积: 115.01 Å^2
• 可自由旋转的化学键: 6