1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase编号: 486223
• 分子式: C17H26F3N3O2
• 平均质量: 361.4024496
• 单一同位素质量: 361.19771175
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCC(F)(F)F)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCC(F)(F)F
• InChI: InChI=1S/C17H26F3N3O2/c18-17(19,20)11-21-15(24)13-2-1-7-23(10-13)14-5-8-22(9-6-14)16(25)12-3-4-12/h12-14H,1-11H2,(H,21,24)
• InChIKey: YGBZPUUWYZAYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(2,2,2-trifluoroethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.230593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5616896
• LogD (pH = 7.4): -1.281571
• Log P: 0.4144115
• 摩尔折射率: 87.5065 cm^3
• 极化性: 33.147465 Å^3
• 极化表面积: 52.65 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: 0.19
• LOG S: -2.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4