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

• ChemBase编号: 561141
• 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)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-26-14-19(16-27-13-5-6-18(15-27)23(24)28)22(25-26)17-9-11-21(12-10-17)29-20-7-3-2-4-8-20/h2-4,7-12,14,18H,5-6,13,15-16H2,1H3,(H2,24,28)
• InChIKey: QGKOONUBCIDEQG-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-3-carboxamide
• IUPAC传统名: 1-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.181412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10471256
• LogD (pH = 7.4): 1.7051934
• Log P: 3.297941
• 摩尔折射率: 124.5592 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: 3.66
• LOG S: -2.86
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6