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

• ChemBase编号: 646900
• 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)NCc3cc(OC)ccc3)CCC2)CC1)C1CC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H33N3O3/c1-29-21-6-2-4-17(14-21)15-24-22(27)19-5-3-11-26(16-19)20-9-12-25(13-10-20)23(28)18-7-8-18/h2,4,6,14,18-20H,3,5,7-13,15-16H2,1H3,(H,24,27)
• InChIKey: ZBWYTJFBHQSWHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9545501
• LogD (pH = 7.4): -0.6871499
• Log P: 1.4362196
• 摩尔折射率: 113.1322 cm^3
• 极化性: 44.06626 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