N-[2-(dimethylamino)ethyl]-1-[1-(2-fluorophenyl)piperidin-4-yl]-N-methylpiperidin-3-amine

• ChemBase编号: 645023
• 分子式: C21H35FN4
• 平均质量: 362.5278032
• 单一同位素质量: 362.28457536
• SMILES: N1(CC(N(CCN(C)C)C)CCC1)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C1CCN(CC1)c1ccccc1F)C)C
• InChI: InChI=1S/C21H35FN4/c1-23(2)15-16-24(3)19-7-6-12-26(17-19)18-10-13-25(14-11-18)21-9-5-4-8-20(21)22/h4-5,8-9,18-19H,6-7,10-17H2,1-3H3
• InChIKey: WIYOCAKOTMEWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-[1-(2-fluorophenyl)piperidin-4-yl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-[1-(2-fluorophenyl)piperidin-4-yl]-N-methylpiperidin-3-amine
• 别名: N-[1'-(2-fluorophenyl)-1,4'-bipiperidin-3-yl]-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6073995
• LogD (pH = 7.4): -0.90561473
• Log P: 2.7536514
• 摩尔折射率: 109.4035 cm^3
• 极化性: 41.869965 Å^3
• 极化表面积: 12.96 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: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -1.62
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 5