4,4,4-trifluoro-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]butanamide

• ChemBase编号: 612413
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: C(CCC(=O)N(C1CN(CCCc2ccccc2)CCC1)C)(F)(F)F
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)CCC(F)(F)F
• InChI: InChI=1S/C19H27F3N2O/c1-23(18(25)11-12-19(20,21)22)17-10-6-14-24(15-17)13-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3
• InChIKey: DCNPCQKWWMKOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]butanamide
• 别名: 4,4,4-trifluoro-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5676737
• LogD (pH = 7.4): 2.2193325
• Log P: 3.694242
• 摩尔折射率: 93.4694 cm^3
• 极化性: 35.35651 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7