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

• ChemBase编号: 396362
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(C1CN(Cc2n[nH]cc2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C23H26N4O2/c1-29-22-6-2-4-18(14-22)17-7-9-20(10-8-17)25-23(28)19-5-3-13-27(15-19)16-21-11-12-24-26-21/h2,4,6-12,14,19H,3,5,13,15-16H2,1H3,(H,24,26)(H,25,28)
• InChIKey: OQEBDRZVMZLHKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4395014
• LogD (pH = 7.4): 3.0860257
• Log P: 3.4531724
• 摩尔折射率: 115.8705 cm^3
• 极化性: 45.096447 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.18
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5