N-[(2,4-dichloro-6-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 442367
• 分子式: C18H25Cl2N3O2
• 平均质量: 386.316
• 单一同位素质量: 385.13238242
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cc(cc2C)Cl)Cl)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCc1c(C)cc(cc1Cl)Cl)C
• InChI: InChI=1S/C18H25Cl2N3O2/c1-12-8-14(19)9-16(20)15(12)10-21-18(25)13-4-5-17(24)23(11-13)7-6-22(2)3/h8-9,13H,4-7,10-11H2,1-3H3,(H,21,25)
• InChIKey: VLXLMPTULBERDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichloro-6-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(2,4-dichloro-6-methylphenyl)methyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2,4-dichloro-6-methylbenzyl)-1-[2-(dimethylamino)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.291472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50602645
• LogD (pH = 7.4): 1.2492875
• Log P: 2.3486493
• 摩尔折射率: 101.8429 cm^3
• 极化性: 39.341377 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.17
• LOG S: -3.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6