N-cyclopentyl-2-[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]butanamide

• ChemBase编号: 778186
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)C(C(=O)NC1CCCC1)CC
• Canonical SMILES: CCC(n1c(C)cc(cc1=O)C(F)(F)F)C(=O)NC1CCCC1
• InChI: InChI=1S/C16H21F3N2O2/c1-3-13(15(23)20-12-6-4-5-7-12)21-10(2)8-11(9-14(21)22)16(17,18)19/h8-9,12-13H,3-7H2,1-2H3,(H,20,23)
• InChIKey: VLFUJYYNUSTBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]butanamide
• IUPAC传统名: N-cyclopentyl-2-[2-methyl-6-oxo-4-(trifluoromethyl)pyridin-1-yl]butanamide
• 别名: N-cyclopentyl-2-[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]butanamide

理论计算性质

JChem

• Acid pKa: 13.889065
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3911042
• LogD (pH = 7.4): 2.3911042
• Log P: 2.3911042
• 摩尔折射率: 82.2102 cm^3
• 极化性: 30.001802 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.18
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5