N-({1-[(2,3-dichloro-4-methylphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 691302
• 分子式: C16H22Cl2N2O
• 平均质量: 329.26468
• 单一同位素质量: 328.11091869
• SMILES: c1(c(c(c(cc1)C)Cl)Cl)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C16H22Cl2N2O/c1-11-5-6-14(16(18)15(11)17)10-20-7-3-4-13(9-20)8-19-12(2)21/h5-6,13H,3-4,7-10H2,1-2H3,(H,19,21)
• InChIKey: MUXJBEZJAYQRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,3-dichloro-4-methylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(2,3-dichloro-4-methylphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-{[1-(2,3-dichloro-4-methylbenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.397986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3366023
• LogD (pH = 7.4): 2.898856
• Log P: 3.1683352
• 摩尔折射率: 88.7963 cm^3
• 极化性: 34.444855 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4