N-[(4-chlorophenyl)(phenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 851623
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: C(=O)(NC(c1ccc(cc1)Cl)c1ccccc1)CN(C1CCNCC1)C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)CN(C1CCNCC1)C
• InChI: InChI=1S/C21H26ClN3O/c1-25(19-11-13-23-14-12-19)15-20(26)24-21(16-5-3-2-4-6-16)17-7-9-18(22)10-8-17/h2-10,19,21,23H,11-15H2,1H3,(H,24,26)
• InChIKey: OFVLHXGAGUCSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[(4-chlorophenyl)(phenyl)methyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 12.61584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.478218
• LogD (pH = 7.4): 0.0896934
• Log P: 2.8414023
• 摩尔折射率: 106.6482 cm^3
• 极化性: 41.88729 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.16
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6