3-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 838304
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: N1(Cc2c(Cl)cccc2)CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN3O/c22-20-6-2-1-5-19(20)16-25-12-9-17(10-13-25)7-8-21(26)24-15-18-4-3-11-23-14-18/h1-6,11,14,17H,7-10,12-13,15-16H2,(H,24,26)
• InChIKey: BOTOTZZGZQQNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(2-chlorobenzyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.111277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27863088
• LogD (pH = 7.4): 2.1144462
• Log P: 3.148502
• 摩尔折射率: 106.1381 cm^3
• 极化性: 41.30457 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: 3.16
• LOG S: -3.76
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7