4-[2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase编号: 484108
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C24H36N4O4/c1-29-21-14-18(15-22(30-2)24(21)31-3)23-19(16-25-26-23)17-28-8-5-4-6-20(28)7-9-27-10-12-32-13-11-27/h14-16,20H,4-13,17H2,1-3H3,(H,25,26)
• InChIKey: PXTADWUTFWLFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.4437
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.42022
• LogD (pH = 7.4): 0.5637736
• Log P: 2.5491254
• 摩尔折射率: 126.2131 cm^3
• 极化性: 50.022503 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -0.99
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6