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

• ChemBase编号: 376528
• 分子式: C27H34F2N4
• 平均质量: 452.5824664
• 单一同位素质量: 452.27515355
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C27H34F2N4/c1-20-24(19-32(3)30-20)18-31(2)27(16-23-6-4-5-7-26(23)29)22-12-14-33(15-13-22)17-21-8-10-25(28)11-9-21/h4-11,19,22,27H,12-18H2,1-3H3
• InChIKey: VYAOJBLUJVCPML-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-[(4-fluorophenyl)methyl]piperidin-4-yl}ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(4-fluorobenzyl)-4-piperidinyl]-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): -1.1375694
• LogD (pH = 7.4): 1.9889714
• Log P: 5.044058
• 摩尔折射率: 142.4479 cm^3
• 极化性: 49.80376 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.51
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8