2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 520151
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: CN(C(C(=O)N(CCN1CCCCC1=O)C)c1cccc(c1)F)C
• InChI: InChI=1S/C18H26FN3O2/c1-20(2)17(14-7-6-8-15(19)13-14)18(24)21(3)11-12-22-10-5-4-9-16(22)23/h6-8,13,17H,4-5,9-12H2,1-3H3
• InChIKey: SJDZNPSHYFRCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-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): -0.16039908
• LogD (pH = 7.4): 1.1719022
• Log P: 1.3048041
• 摩尔折射率: 92.0492 cm^3
• 极化性: 35.309746 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