1-[(2-chlorophenyl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 657574
• 分子式: C24H27ClN4O
• 平均质量: 422.95038
• 单一同位素质量: 422.18733918
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3c(Cl)cccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccc1Cl)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H27ClN4O/c1-17-15-18(2)29(27-17)22-9-7-21(8-10-22)26-24(30)19-11-13-28(14-12-19)16-20-5-3-4-6-23(20)25/h3-10,15,19H,11-14,16H2,1-2H3,(H,26,30)
• InChIKey: HBDMMMVHURZBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9780283
• LogD (pH = 7.4): 3.7430406
• Log P: 4.4428496
• 摩尔折射率: 124.1676 cm^3
• 极化性: 47.273994 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5