4,4,4-trifluoro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)butanamide

• ChemBase编号: 468400
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: C(CCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCC(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C19H27F3N2O/c1-23-12-8-17(9-13-23)15-24(18(25)7-11-19(20,21)22)14-10-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
• InChIKey: QESCGNRMHJQIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)butanamide
• 别名: 4,4,4-trifluoro-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.07604582
• LogD (pH = 7.4): 1.6905936
• Log P: 3.252871
• 摩尔折射率: 93.9072 cm^3
• 极化性: 35.428276 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: 2.44
• LOG S: -3.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7