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

• ChemBase编号: 621121
• 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(Cc2c(cc(cc2)OC)F)CC1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H36F2N4O/c1-20-24(18-33(3)31-20)17-32(2)28(15-22-7-5-6-8-26(22)29)21-11-13-34(14-12-21)19-23-9-10-25(35-4)16-27(23)30/h5-10,16,18,21,28H,11-15,17,19H2,1-4H3
• InChIKey: XJRFGJKQTAWLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(2-fluoro-4-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): -0.8683563
• LogD (pH = 7.4): 2.2541604
• Log P: 4.886387
• 摩尔折射率: 148.9111 cm^3
• 极化性: 52.32532 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: 4.99
• LOG S: -4.14
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8