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

• ChemBase编号: 422172
• 分子式: C29H36FN5
• 平均质量: 473.6280432
• 单一同位素质量: 473.2954744
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CC(N(Cc1cn(nc1C)C)C)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C29H36FN5/c1-21-25(19-34(3)32-21)18-33(2)29(16-22-8-10-26(30)11-9-22)23-12-14-35(15-13-23)20-27-17-24-6-4-5-7-28(24)31-27/h4-11,17,19,23,29,31H,12-16,18,20H2,1-3H3
• InChIKey: FVVCNQJWGIFVMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5451028
• LogD (pH = 7.4): 1.336302
• Log P: 4.9201193
• 摩尔折射率: 153.1955 cm^3
• 极化性: 55.391914 Å^3
• 极化表面积: 40.09 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: 1
• Log P: 4.78
• LOG S: -5.05
• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 8