[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]methylamine

• ChemBase编号: 637208
• 分子式: C23H35FN4
• 平均质量: 386.5492032
• 单一同位素质量: 386.28457536
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(CC1)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C23H35FN4/c1-5-12-28-13-10-19(11-14-28)23(15-20-8-6-7-9-22(20)24)26(3)16-21-17-27(4)25-18(21)2/h6-9,17,19,23H,5,10-16H2,1-4H3
• InChIKey: LMYDCEVUFJXCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-(1-propylpiperidin-4-yl)ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methyl-1-(1-propyl-4-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4881113
• LogD (pH = 7.4): 0.26121503
• Log P: 4.0562134
• 摩尔折射率: 126.8915 cm^3
• 极化性: 44.249416 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6