N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 671295
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)C(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H26ClN3O/c1-15(2)25-13-9-18(10-14-25)21(26)24-20(17-7-11-23-12-8-17)16-3-5-19(22)6-4-16/h3-8,11-12,15,18,20H,9-10,13-14H2,1-2H3,(H,24,26)
• InChIKey: WEJKUXHGSRMALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(4-chlorophenyl)(4-pyridinyl)methyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.617116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13215958
• LogD (pH = 7.4): 1.2890266
• Log P: 3.3484821
• 摩尔折射率: 105.7996 cm^3
• 极化性: 41.297382 Å^3
• 极化表面积: 45.23 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: 3.06
• LOG S: -3.23
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5