1-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 776251
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: C1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O3/c19-18(20,21)13-5-1-3-11(9-13)14(24)12-4-2-8-23(10-12)16(26)17(6-7-17)15(22)25/h1,3,5,9,12H,2,4,6-8,10H2,(H2,22,25)
• InChIKey: KSUJIRZSJDCENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.497852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.99873
• LogD (pH = 7.4): 1.99873
• Log P: 1.99873
• 摩尔折射率: 87.7176 cm^3
• 极化性: 32.803913 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.94
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4