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

• ChemBase编号: 725258
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1(ncc(c1)CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)C(C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C26H32N4O2/c1-19(2)30-17-20(15-27-30)16-29-13-5-7-23(18-29)26(31)28-24-11-9-21(10-12-24)22-6-4-8-25(14-22)32-3/h4,6,8-12,14-15,17,19,23H,5,7,13,16,18H2,1-3H3,(H,28,31)
• InChIKey: VZHPQIXNLKUDII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6376253
• LogD (pH = 7.4): 3.4117568
• Log P: 4.2687597
• 摩尔折射率: 140.7761 cm^3
• 极化性: 50.5485 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.76
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5