1-({cyclopropyl[(2-ethoxyphenyl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 747156
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N(C(=O)CN1CCC(C(=O)N)CC1)(Cc1c(OCC)cccc1)C1CC1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CN1CCC(CC1)C(=O)N)C1CC1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-18-6-4-3-5-16(18)13-23(17-7-8-17)19(24)14-22-11-9-15(10-12-22)20(21)25/h3-6,15,17H,2,7-14H2,1H3,(H2,21,25)
• InChIKey: NASDGLUJLWMTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({cyclopropyl[(2-ethoxyphenyl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({cyclopropyl[(2-ethoxyphenyl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[cyclopropyl(2-ethoxybenzyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.028812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1626318
• LogD (pH = 7.4): 0.52547336
• Log P: 0.9639047
• 摩尔折射率: 100.928 cm^3
• 极化性: 39.27227 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 0.86
• LOG S: -2.56
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8