N-[4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 326098
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)NC(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O2/c1-17(27)24-20-8-6-18(7-9-20)15-25-12-10-22(16-26,11-13-25)14-19-4-2-3-5-21(19)23/h2-9,26H,10-16H2,1H3,(H,24,27)
• InChIKey: QMNACGQQOUIWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-(4-{[4-(2-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.282443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44460338
• LogD (pH = 7.4): 2.1404517
• Log P: 3.4914315
• 摩尔折射率: 111.9049 cm^3
• 极化性: 42.731373 Å^3
• 极化表面积: 52.57 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: 3.37
• LOG S: -3.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6