1-(carbamoylmethyl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 442047
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)C1CCN(CC(=O)N)CC1)C)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(C(c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(17-11-15-5-3-4-6-16(15)21-17)22(2)19(25)14-7-9-23(10-8-14)12-18(20)24/h3-6,11,13-14,21H,7-10,12H2,1-2H3,(H2,20,24)
• InChIKey: UGGQGRISCFGXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(1H-indol-2-yl)ethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(1H-indol-2-yl)ethyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.457434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.99622595
• LogD (pH = 7.4): 0.5103198
• Log P: 0.7345416
• 摩尔折射率: 97.8878 cm^3
• 极化性: 39.00222 Å^3
• 极化表面积: 82.43 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: 0.59
• LOG S: -2.2
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 5