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

• ChemBase编号: 408687
• 分子式: C28H36F2N4O
• 平均质量: 482.6084464
• 单一同位素质量: 482.28571823
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H36F2N4O/c1-20-24(19-33(3)31-20)18-32(2)27(16-23-7-5-6-8-25(23)29)22-11-13-34(14-12-22)17-21-9-10-26(30)28(15-21)35-4/h5-10,15,19,22,27H,11-14,16-18H2,1-4H3
• InChIKey: VZTBDAMHKODAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-2-(2-fluorophenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0469029
• LogD (pH = 7.4): 2.0932143
• Log P: 4.886387
• 摩尔折射率: 148.9111 cm^3
• 极化性: 52.32585 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.37
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8