[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}ethyl]methylamine

• ChemBase编号: 390948
• 分子式: C27H36FN5
• 平均质量: 449.6066432
• 单一同位素质量: 449.2954744
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2nc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C27H36FN5/c1-20-8-7-10-25(29-20)19-33-14-12-22(13-15-33)27(16-23-9-5-6-11-26(23)28)31(3)17-24-18-32(4)30-21(24)2/h5-11,18,22,27H,12-17,19H2,1-4H3
• InChIKey: VGMUIZCRNWYRCX-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-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methyl-1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7635193
• LogD (pH = 7.4): 1.3409972
• Log P: 3.8965259
• 摩尔折射率: 144.1439 cm^3
• 极化性: 51.026134 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.06
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8