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

• ChemBase编号: 550987
• 分子式: C27H35FN4
• 平均质量: 434.5920032
• 单一同位素质量: 434.28457536
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: Cn1cc(c(n1)C)CN(C(C1CCN(CC1)Cc1ccccc1)Cc1ccccc1F)C
• InChI: InChI=1S/C27H35FN4/c1-21-25(20-31(3)29-21)19-30(2)27(17-24-11-7-8-12-26(24)28)23-13-15-32(16-14-23)18-22-9-5-4-6-10-22/h4-12,20,23,27H,13-19H2,1-3H3
• InChIKey: TUPMYXZYXCIMOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7122662
• LogD (pH = 7.4): 1.1792185
• Log P: 4.901356
• 摩尔折射率: 142.2315 cm^3
• 极化性: 50.171196 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: 4.79
• LOG S: -4.13
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8