4-(4-chlorophenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]butanamide

• ChemBase编号: 354529
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: N1(Cc2cnccc2)CCC(NC(=O)CCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1cccnc1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN3O/c22-19-8-6-17(7-9-19)3-1-5-21(26)24-20-10-13-25(14-11-20)16-18-4-2-12-23-15-18/h2,4,6-9,12,15,20H,1,3,5,10-11,13-14,16H2,(H,24,26)
• InChIKey: ONMZGZSZROIUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[1-(3-pyridinylmethyl)-4-piperidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.965516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63387
• LogD (pH = 7.4): 2.3921134
• Log P: 3.0545163
• 摩尔折射率: 105.9981 cm^3
• 极化性: 41.302124 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.92
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7