1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 628432
• 分子式: C22H30ClN5O
• 平均质量: 415.9595
• 单一同位素质量: 415.21388829
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCC(CC1)(C(=O)N)N1CCCCC1)C
• InChI: InChI=1S/C22H30ClN5O/c1-26-15-18(20(25-26)17-6-5-7-19(23)14-17)16-27-12-8-22(9-13-27,21(24)29)28-10-3-2-4-11-28/h5-7,14-15H,2-4,8-13,16H2,1H3,(H2,24,29)
• InChIKey: XDGHQKFRXSHSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.916439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6880251
• LogD (pH = 7.4): 0.9804934
• Log P: 2.755983
• 摩尔折射率: 128.6128 cm^3
• 极化性: 46.609226 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.19
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5