1-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 521195
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C(=O)(C1CN(Cc2[nH]nc(c2)C)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C24H28N4O/c1-17-6-3-7-19(12-17)20-8-4-10-22(14-20)25-24(29)21-9-5-11-28(15-21)16-23-13-18(2)26-27-23/h3-4,6-8,10,12-14,21H,5,9,11,15-16H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: LMCYEGSOYNQVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-methyl-2H-pyrazol-3-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 4.57
• LOG S: -5.63
• 极化表面积: 61.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.767342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7485862
• LogD (pH = 7.4): 3.494262
• Log P: 4.094165
• 摩尔折射率: 119.4397 cm^3
• 极化性: 46.13467 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5