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

• ChemBase编号: 610785
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)Cc3ccc(cc3)OC)CC2)cc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C26H30N4O3/c1-18-16-19(2)30(28-18)23-8-6-22(7-9-23)27-26(32)21-12-14-29(15-13-21)25(31)17-20-4-10-24(33-3)11-5-20/h4-11,16,21H,12-15,17H2,1-3H3,(H,27,32)
• InChIKey: OWWJPYVPGRMJNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0165803
• LogD (pH = 7.4): 3.0178783
• Log P: 3.017895
• 摩尔折射率: 130.2065 cm^3
• 极化性: 49.445724 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5