N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 348714
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C25H27FN4O2/c26-22-11-8-19(9-12-22)24-21(16-28-29-24)15-27-25(32)20-10-13-23(31)30(17-20)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,16,20H,4,7,10,13-15,17H2,(H,27,32)(H,28,29)
• InChIKey: HIIMIXMWVJMVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.336451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5460365
• LogD (pH = 7.4): 3.546157
• Log P: 3.5461586
• 摩尔折射率: 121.8096 cm^3
• 极化性: 47.424644 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.08
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8