N-[2-(4-methoxyphenyl)phenyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 396857
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C23H26N4O2/c1-29-20-10-8-17(9-11-20)21-6-2-3-7-22(21)25-23(28)18-5-4-14-27(15-18)16-19-12-13-24-26-19/h2-3,6-13,18H,4-5,14-16H2,1H3,(H,24,26)(H,25,28)
• InChIKey: WGUWRGAONMGPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-(1H-pyrazol-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.82
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.3369685
• LogD (pH = 7.4): 3.0216086
• Log P: 3.4531724
• 摩尔折射率: 115.8705 cm^3
• 极化性: 45.09714 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.281037
• 质子受体: 4