1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 671667
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1)C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N4O/c1-18-6-3-7-20(12-18)21-8-4-10-23(13-21)26-24(29)22-9-5-11-28(17-22)16-19-14-25-27(2)15-19/h3-4,6-8,10,12-15,22H,5,9,11,16-17H2,1-2H3,(H,26,29)
• InChIKey: LQINXYXPGINZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4301733
• LogD (pH = 7.4): 3.2006834
• Log P: 4.1664696
• 摩尔折射率: 130.1867 cm^3
• 极化性: 46.13344 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: 4.31
• LOG S: -5.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5