N-cycloheptyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 559828
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: n1c(C(F)(F)F)nccc1N1CCC(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1ccnc(n1)C(F)(F)F)NC1CCCCCC1
• InChI: InChI=1S/C18H25F3N4O/c19-18(20,21)17-22-10-7-15(24-17)25-11-8-13(9-12-25)16(26)23-14-5-3-1-2-4-6-14/h7,10,13-14H,1-6,8-9,11-12H2,(H,23,26)
• InChIKey: STEMNVUGGIHMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cycloheptyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
• 别名: N-cycloheptyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.869596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.066582
• LogD (pH = 7.4): 4.0666265
• Log P: 4.066627
• 摩尔折射率: 93.815 cm^3
• 极化性: 34.49653 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.98
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4