N-({1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide

• ChemBase编号: 603066
• 分子式: C15H20Cl2N2O2
• 平均质量: 331.2375
• 单一同位素质量: 330.09018325
• SMILES: N1(Cc2cc(cc(c2)Cl)Cl)CC(CNC(=O)CO)CCC1
• Canonical SMILES: OCC(=O)NCC1CCCN(C1)Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C15H20Cl2N2O2/c16-13-4-12(5-14(17)6-13)9-19-3-1-2-11(8-19)7-18-15(21)10-20/h4-6,11,20H,1-3,7-10H2,(H,18,21)
• InChIKey: NKGAXMVYKVQLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide
• IUPAC传统名: N-({1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide
• 别名: N-{[1-(3,5-dichlorobenzyl)piperidin-3-yl]methyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.43843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.014526721
• LogD (pH = 7.4): 1.5722814
• Log P: 1.8376658
• 摩尔折射率: 85.4573 cm^3
• 极化性: 33.302742 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.08
• LOG S: -3.39
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5