1-cyclopropyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 574938
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: N1(CC(C(=O)NCCc2nc(C(F)(F)F)cc(n2)C)CCC1=O)C1CC1
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCC(=O)N(C2)C2CC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c1-10-8-13(17(18,19)20)23-14(22-10)6-7-21-16(26)11-2-5-15(25)24(9-11)12-3-4-12/h8,11-12H,2-7,9H2,1H3,(H,21,26)
• InChIKey: AHWLVCQTPMCJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.749331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.304466
• LogD (pH = 7.4): 1.3044837
• Log P: 1.3044841
• 摩尔折射率: 87.4518 cm^3
• 极化性: 32.772503 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.02
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5