N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 555945
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C26H33N3O2/c30-26(22-7-4-16-28(18-22)25-8-1-2-15-27-25)29(23-11-12-23)17-20-9-13-24(14-10-20)31-19-21-5-3-6-21/h1-2,8-10,13-15,21-23H,3-7,11-12,16-19H2
• InChIKey: VFINBSKNUBMBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-1-(2-pyridinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.5413313
• Log P: 4.585015
• 摩尔折射率: 123.3167 cm^3
• 极化性: 47.48474 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7052934

Provided by Chembridge

• Log P: 5.34
• LOG S: -5.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0