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

• ChemBase编号: 505816
• 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(c1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1cccnc1)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H26ClN3O/c1-15(2)25-12-9-17(10-13-25)21(26)24-20(18-4-3-11-23-14-18)16-5-7-19(22)8-6-16/h3-8,11,14-15,17,20H,9-10,12-13H2,1-2H3,(H,24,26)
• InChIKey: VYUPHHGJHPEUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(4-chlorophenyl)(3-pyridinyl)methyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.575222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08999157
• LogD (pH = 7.4): 1.2897061
• Log P: 3.3484821
• 摩尔折射率: 105.7996 cm^3
• 极化性: 41.29768 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