4-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 402364
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H24F2N4O2/c21-16-1-2-17(18(22)11-16)19-15(12-23-24-19)13-25-5-3-14(4-6-25)20(27)26-7-9-28-10-8-26/h1-2,11-12,14H,3-10,13H2,(H,23,24)
• InChIKey: XXRZYZFGFTXJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.180398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53108186
• LogD (pH = 7.4): 1.2411251
• Log P: 2.0323257
• 摩尔折射率: 102.5571 cm^3
• 极化性: 39.66207 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.53
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4