1-[2-({[1-(carbamoylmethyl)-2-methyl-1H-indol-3-yl]methyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 635271
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(c(c2c1cccc2)CNCCN1CC(C(=O)N)CCC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H29N5O2/c1-14-17(16-6-2-3-7-18(16)25(14)13-19(21)26)11-23-8-10-24-9-4-5-15(12-24)20(22)27/h2-3,6-7,15,23H,4-5,8-13H2,1H3,(H2,21,26)(H2,22,27)
• InChIKey: PWOXZEQEJRFAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-(carbamoylmethyl)-2-methyl-1H-indol-3-yl]methyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[1-(carbamoylmethyl)-2-methylindol-3-yl]methyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-({[1-(2-amino-2-oxoethyl)-2-methyl-1H-indol-3-yl]methyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.160772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.3173523
• LogD (pH = 7.4): -2.1252291
• Log P: 0.16535473
• 摩尔折射率: 106.4149 cm^3
• 极化性: 42.289783 Å^3
• 极化表面积: 106.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.91
• 极化表面积: 106.38 Å^2
• 可自由旋转的化学键: 8