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

• ChemBase编号: 451003
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: c1(c(c(ccc1F)C)F)CNC(=O)C1CN(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCc1c(F)ccc(c1F)C)C
• InChI: InChI=1S/C18H25F2N3O2/c1-12-4-6-15(19)14(17(12)20)10-21-18(25)13-5-7-16(24)23(11-13)9-8-22(2)3/h4,6,13H,5,7-11H2,1-3H3,(H,21,25)
• InChIKey: FTYJVZCLPGWXGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.962166 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
• Acid pKa: 14.297947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4287119
• LogD (pH = 7.4): 0.32660198
• Log P: 1.4259638
• 摩尔折射率: 92.6661 cm^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -1.93