N,N-diethyl-1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 722099
• 分子式: C27H33FN4O
• 平均质量: 448.5755232
• 单一同位素质量: 448.26383992
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)CC
• InChI: InChI=1S/C27H33FN4O/c1-4-31(5-2)27(33)22-14-16-30(17-15-22)18-23-19-32(25-12-6-20(3)7-13-25)29-26(23)21-8-10-24(28)11-9-21/h6-13,19,22H,4-5,14-18H2,1-3H3
• InChIKey: QAAQMZQLAIVLEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1225617
• LogD (pH = 7.4): 3.840196
• Log P: 5.116796
• 摩尔折射率: 132.4789 cm^3
• 极化性: 52.05113 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5