N-({1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 554022
• 分子式: C16H22Cl2N2O2
• 平均质量: 345.26408
• 单一同位素质量: 344.10583331
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: COc1c(CN2CCCC(C2)CNC(=O)C)cc(cc1Cl)Cl
• InChI: InChI=1S/C16H22Cl2N2O2/c1-11(21)19-8-12-4-3-5-20(9-12)10-13-6-14(17)7-15(18)16(13)22-2/h6-7,12H,3-5,8-10H2,1-2H3,(H,19,21)
• InChIKey: RQWQPDAEJKWDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-{[1-(3,5-dichloro-2-methoxybenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.342223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0226256
• LogD (pH = 7.4): 2.361727
• Log P: 2.4972425
• 摩尔折射率: 90.2183 cm^3
• 极化性: 35.205826 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.37
• LOG S: -3.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5