N-[1-(cyclohexylmethyl)piperidin-3-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 612798
• 分子式: C16H27F3N2O
• 平均质量: 320.3935896
• 单一同位素质量: 320.20754815
• SMILES: C(F)(F)(F)CCC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C16H27F3N2O/c17-16(18,19)9-8-15(22)20-14-7-4-10-21(12-14)11-13-5-2-1-3-6-13/h13-14H,1-12H2,(H,20,22)
• InChIKey: XCKVPTKZSQPWIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-4,4,4-trifluorobutanamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.3627405
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.20568237
• LogD (pH = 7.4): 1.2081038
• Log P: 3.1271462
• 摩尔折射率: 80.3491 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7