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

• ChemBase编号: 536554
• 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(Cc1c(F)cccc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(C1CCN(CC1)Cc1cc2c([nH]1)cccc2)Cc1ccccc1F)C)C
• InChI: InChI=1S/C29H36FN5/c1-21-25(19-34(3)32-21)18-33(2)29(17-23-8-4-6-10-27(23)30)22-12-14-35(15-13-22)20-26-16-24-9-5-7-11-28(24)31-26/h4-11,16,19,22,29,31H,12-15,17-18,20H2,1-3H3
• InChIKey: UAPNIAVCNXLZDN-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-(1H-indol-2-ylmethyl)piperidin-4-yl]ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-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): -1.4539094
• LogD (pH = 7.4): 1.6192195
• Log P: 4.9201193
• 摩尔折射率: 153.1955 cm^3
• 极化性: 55.39372 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: -5.37
• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 8