N-{[1-(cyclopentylmethyl)piperidin-3-yl]methyl}-4,4,4-trifluorobutanamide

• ChemBase编号: 854158
• 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)NCC1CN(CC2CCCC2)CCC1
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1CCCN(C1)CC1CCCC1
• InChI: InChI=1S/C16H27F3N2O/c17-16(18,19)8-7-15(22)20-10-14-6-3-9-21(12-14)11-13-4-1-2-5-13/h13-14H,1-12H2,(H,20,22)
• InChIKey: QINFBSADWQJVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclopentylmethyl)piperidin-3-yl]methyl}-4,4,4-trifluorobutanamide
• IUPAC传统名: N-{[1-(cyclopentylmethyl)piperidin-3-yl]methyl}-4,4,4-trifluorobutanamide
• 别名: N-{[1-(cyclopentylmethyl)piperidin-3-yl]methyl}-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.513401
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.73911846
• LogD (pH = 7.4): 0.10911626
• Log P: 2.727332
• 摩尔折射率: 80.6881 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.09
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6