N-(1-cycloheptylpiperidin-3-yl)-4,4,4-trifluorobutanamide

• ChemBase编号: 403202
• 分子式: C16H27F3N2O
• 平均质量: 320.3935896
• 单一同位素质量: 320.20754815
• SMILES: N1(CC(NC(=O)CCC(F)(F)F)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C16H27F3N2O/c17-16(18,19)10-9-15(22)20-13-6-5-11-21(12-13)14-7-3-1-2-4-8-14/h13-14H,1-12H2,(H,20,22)
• InChIKey: DDIADLZHNQSJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-4,4,4-trifluorobutanamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-4,4,4-trifluorobutanamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.368121
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.13831161
• LogD (pH = 7.4): 1.1149992
• Log P: 3.256702
• 摩尔折射率: 80.2193 cm^3
• 极化性: 30.708286 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4