N-[3-(3-methylphenyl)phenyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 849356
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(C1CN(Cc2n[nH]cc2)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1n[nH]cc1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H26N4O/c1-17-5-2-6-18(13-17)19-7-3-9-21(14-19)25-23(28)20-8-4-12-27(15-20)16-22-10-11-24-26-22/h2-3,5-7,9-11,13-14,20H,4,8,12,15-16H2,1H3,(H,24,26)(H,25,28)
• InChIKey: MZMAIBHAEZPKER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.676345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1176097
• LogD (pH = 7.4): 3.7612777
• Log P: 4.124265
• 摩尔折射率: 114.4485 cm^3
• 极化性: 44.37183 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.3
• LOG S: -4.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5