methyl(propan-2-yl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 588916
• 分子式: C19H29F3N2
• 平均质量: 342.4421696
• 单一同位素质量: 342.2282836
• SMILES: C(c1cc(CCN2CC(CN(C(C)C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(C)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H29F3N2/c1-15(2)23(3)13-17-7-5-10-24(14-17)11-9-16-6-4-8-18(12-16)19(20,21)22/h4,6,8,12,15,17H,5,7,9-11,13-14H2,1-3H3
• InChIKey: DPTCKRFBBMMPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(propan-2-yl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: isopropyl(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2383094
• LogD (pH = 7.4): 0.969296
• Log P: 4.3834987
• 摩尔折射率: 94.6671 cm^3
• 极化性: 35.594448 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.34
• LOG S: -3.69
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5