1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(4-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 822970
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C23H32FN3O2/c1-25(15-17-4-8-20(24)9-5-17)22(28)19-3-2-12-27(16-19)21-10-13-26(14-11-21)23(29)18-6-7-18/h4-5,8-9,18-19,21H,2-3,6-7,10-16H2,1H3
• InChIKey: TVECPDQGXSAKHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4406664
• LogD (pH = 7.4): -0.2078673
• Log P: 1.9602689
• 摩尔折射率: 111.7821 cm^3
• 极化性: 43.05231 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.15
• LOG S: -2.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5