1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 728186
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3c(OC)cccc3)CCC2)CC1)C1CC1
• Canonical SMILES: COc1ccccc1CNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H33N3O3/c1-29-21-7-3-2-5-18(21)15-24-22(27)19-6-4-12-26(16-19)20-10-13-25(14-11-20)23(28)17-8-9-17/h2-3,5,7,17,19-20H,4,6,8-16H2,1H3,(H,24,27)
• InChIKey: IHABJRSFVNWUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(2-methoxybenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9500508
• LogD (pH = 7.4): -0.6684318
• Log P: 1.4362196
• 摩尔折射率: 113.1322 cm^3
• 极化性: 44.066475 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6