2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase编号: 536524
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCCn1c(C)cccc1=O)C
• InChI: InChI=1S/C19H24FN3O2/c1-14-7-4-10-17(24)23(14)12-6-11-21-19(25)18(22(2)3)15-8-5-9-16(20)13-15/h4-5,7-10,13,18H,6,11-12H2,1-3H3,(H,21,25)
• InChIKey: PLVQWQIJWCPDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.828369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0763853
• LogD (pH = 7.4): 1.374473
• Log P: 1.4950631
• 摩尔折射率: 99.0234 cm^3
• 极化性: 36.65675 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.19
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7