N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 682871
• 分子式: C21H23F3N2O2
• 平均质量: 392.4147296
• 单一同位素质量: 392.17116265
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)CCC(F)(F)F
• InChI: InChI=1S/C21H23F3N2O2/c22-21(23,24)11-10-19(27)26-12-4-5-15(14-26)13-25-20(28)18-9-3-7-16-6-1-2-8-17(16)18/h1-3,6-9,15H,4-5,10-14H2,(H,25,28)
• InChIKey: DDGMUCYROLWYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1281624
• LogD (pH = 7.4): 3.1281629
• Log P: 3.1281629
• 摩尔折射率: 100.936 cm^3
• 极化性: 38.707066 Å^3
• 极化表面积: 49.41 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: 1.78
• LOG S: -5.59
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5