4-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 831365
• 分子式: C20H27FN4OS
• 平均质量: 390.5179832
• 单一同位素质量: 390.18896072
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27FN4OS/c1-26-19-3-2-15(12-18(19)21)20-16(13-22-23-20)14-24-6-4-17(5-7-24)25-8-10-27-11-9-25/h2-3,12-13,17H,4-11,14H2,1H3,(H,22,23)
• InChIKey: UOSSEEGPSVEUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)thiomorpholine

理论计算性质

JChem

• Acid pKa: 14.471822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9190273
• LogD (pH = 7.4): 0.62042683
• Log P: 2.6248977
• 摩尔折射率: 110.5431 cm^3
• 极化性: 43.319233 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.94
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4