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

• ChemBase编号: 659405
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3c(Cl)cccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccccc1Cl
• InChI: InChI=1S/C22H30ClN3O2/c23-20-6-2-1-4-17(20)14-24-21(27)18-5-3-11-26(15-18)19-9-12-25(13-10-19)22(28)16-7-8-16/h1-2,4,6,16,18-19H,3,5,7-15H2,(H,24,27)
• InChIKey: HFYFBFGQHYHYFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.862531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1874093
• LogD (pH = 7.4): 0.0970586
• Log P: 2.1979356
• 摩尔折射率: 111.4738 cm^3
• 极化性: 43.420834 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.54
• LOG S: -3.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5