dimethyl({4-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 531986
• 分子式: C17H25F3N2
• 平均质量: 314.3890096
• 单一同位素质量: 314.19698347
• SMILES: C(CCN1C(c2ccc(CN(C)C)cc2)CCCC1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1CCC(F)(F)F)C
• InChI: InChI=1S/C17H25F3N2/c1-21(2)13-14-6-8-15(9-7-14)16-5-3-4-11-22(16)12-10-17(18,19)20/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: KLWRLSUUVOXUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-{4-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.247286
• LogD (pH = 7.4): 1.2216463
• Log P: 3.7006967
• 摩尔折射率: 84.8575 cm^3
• 极化性: 32.011864 Å^3
• 极化表面积: 6.48 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: 0
• Log P: 3.72
• LOG S: -3.66
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5