1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 371420
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-14(13-27-2)23-20(26)16-7-9-25(10-8-16)12-17-11-22-24-19(17)15-3-5-18(21)6-4-15/h3-6,11,14,16H,7-10,12-13H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: IAUIMYFCIQVOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• 别名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(2-methoxy-1-methylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.460567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7172158
• LogD (pH = 7.4): 1.0084876
• Log P: 2.2540479
• 摩尔折射率: 103.8318 cm^3
• 极化性: 40.684563 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.17
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7