1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 789210
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-26-15-19(16-27-13-11-18(12-14-27)23(24)28)22(25-26)17-7-9-21(10-8-17)29-20-5-3-2-4-6-20/h2-10,15,18H,11-14,16H2,1H3,(H2,24,28)
• InChIKey: WBLXMNUUUXPQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.059324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07767975
• LogD (pH = 7.4): 1.7651352
• Log P: 3.1420336
• 摩尔折射率: 124.7132 cm^3
• 极化性: 45.086395 Å^3
• 极化表面积: 73.38 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.04
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6