1-cyclopentyl-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase编号: 692301
• 分子式: C13H19F3N2O2
• 平均质量: 292.2973696
• 单一同位素质量: 292.13986252
• SMILES: N1(CC(C(=O)NCC(F)(F)F)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCC(F)(F)F
• InChI: InChI=1S/C13H19F3N2O2/c14-13(15,16)8-17-12(20)9-5-6-11(19)18(7-9)10-3-1-2-4-10/h9-10H,1-8H2,(H,17,20)
• InChIKey: ZHOZJXGWUNPOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-(2,2,2-trifluoroethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.962265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1938053
• LogD (pH = 7.4): 1.1927663
• Log P: 1.1938189
• 摩尔折射率: 66.4237 cm^3
• 极化性: 25.088945 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3