2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 749036
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: CN(C(C(=O)N(CCN1CCCCC1=O)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H26FN3O2/c1-20(2)17(14-7-9-15(19)10-8-14)18(24)21(3)12-13-22-11-5-4-6-16(22)23/h7-10,17H,4-6,11-13H2,1-3H3
• InChIKey: OHBWMMUJEXZLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2628699
• LogD (pH = 7.4): 1.1411146
• Log P: 1.3048041
• 摩尔折射率: 92.0492 cm^3
• 极化性: 35.309765 Å^3
• 极化表面积: 43.86 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: 1.6
• LOG S: -3.01
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6