[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)(4,4,4-trifluorobutyl)amine

• ChemBase编号: 865386
• 分子式: C19H29F3N2
• 平均质量: 342.4421696
• 单一同位素质量: 342.2282836
• SMILES: C(F)(F)(F)CCCN(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(CCc1ccccc1)CCCC(F)(F)F
• InChI: InChI=1S/C19H29F3N2/c1-23-13-8-18(9-14-23)16-24(12-5-11-19(20,21)22)15-10-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: HCCGUPIJNWCBDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.575707
• LogD (pH = 7.4): -0.63994443
• Log P: 4.204771
• 摩尔折射率: 94.2817 cm^3
• 极化性: 35.610924 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.51
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7