3,5-dichloro-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N,4-dimethylbenzamide

• ChemBase编号: 818868
• 分子式: C18H26Cl2N2O2
• 平均质量: 373.31724
• 单一同位素质量: 372.13713344
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N(CC1CN(CCC1)CCOC)C
• Canonical SMILES: COCCN1CCCC(C1)CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C18H26Cl2N2O2/c1-13-16(19)9-15(10-17(13)20)18(23)21(2)11-14-5-4-6-22(12-14)7-8-24-3/h9-10,14H,4-8,11-12H2,1-3H3
• InChIKey: IOTCDBDOUHHABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N,4-dimethylbenzamide
• IUPAC传统名: 3,5-dichloro-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N,4-dimethylbenzamide
• 别名: 3,5-dichloro-N-{[1-(2-methoxyethyl)-3-piperidinyl]methyl}-N,4-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37712494
• LogD (pH = 7.4): 2.0466418
• Log P: 3.4747372
• 摩尔折射率: 100.7944 cm^3
• 极化性: 38.594578 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.07
• LOG S: -4.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6