1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 553574
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C25H28N4O2/c1-18-6-3-7-20(14-18)21-8-4-10-23(15-21)26-25(31)22-9-5-12-28(16-22)24(30)17-29-13-11-19(2)27-29/h3-4,6-8,10-11,13-15,22H,5,9,12,16-17H2,1-2H3,(H,26,31)
• InChIKey: DWXQUMDSDBBGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-[2-(3-methylpyrazol-1-yl)acetyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.47395
• LogD (pH = 7.4): 3.4748244
• Log P: 3.4748356
• 摩尔折射率: 133.9357 cm^3
• 极化性: 47.620914 Å^3
• 极化表面积: 67.23 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: 4.38
• LOG S: -6.49
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5