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

• ChemBase编号: 324423
• 分子式: C29H34FN5O
• 平均质量: 487.6115632
• 单一同位素质量: 487.27473895
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(C(N(Cc2c(nn(c2)C)C)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: Cn1nc(c(c1)CN(C(C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2)Cc1ccccc1F)C)C
• InChI: InChI=1S/C29H34FN5O/c1-20-24(19-34(3)32-20)18-33(2)28(17-22-8-4-6-10-25(22)30)21-12-14-35(15-13-21)29(36)27-16-23-9-5-7-11-26(23)31-27/h4-11,16,19,21,28,31H,12-15,17-18H2,1-3H3
• InChIKey: HNGXOQVGRNGDKX-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-indole-2-carbonyl)piperidin-4-yl]ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-[1-(1H-indole-2-carbonyl)piperidin-4-yl]ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-[1-(1H-indol-2-ylcarbonyl)-4-piperidinyl]-N-methylethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.330404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0317186
• LogD (pH = 7.4): 2.5794609
• Log P: 4.276715
• 摩尔折射率: 153.5246 cm^3
• 极化性: 54.835743 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.55
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 7