N-[4-(3-methoxyphenyl)phenyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 353791
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1[nH]c(cc1CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C26H32N4O2/c1-18(2)25-15-23(28-29-25)17-30-13-5-7-21(16-30)26(31)27-22-11-9-19(10-12-22)20-6-4-8-24(14-20)32-3/h4,6,8-12,14-15,18,21H,5,7,13,16-17H2,1-3H3,(H,27,31)(H,28,29)
• InChIKey: ZYGZIPWXWYBMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.733287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6095233
• LogD (pH = 7.4): 4.22024
• Log P: 4.5402293
• 摩尔折射率: 130.0158 cm^3
• 极化性: 50.550564 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.94
• LOG S: -5.76
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5