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

• ChemBase编号: 511555
• 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)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C24H36N4O4/c1-17(28-9-11-32-12-10-28)18-5-7-27(8-6-18)16-20-15-25-26-23(20)19-13-21(29-2)24(31-4)22(14-19)30-3/h13-15,17-18H,5-12,16H2,1-4H3,(H,25,26)
• InChIKey: GACIKYIPLDDIFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443805
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1503603
• LogD (pH = 7.4): 0.22763243
• Log P: 2.46437
• 摩尔折射率: 126.2043 cm^3
• 极化性: 50.022507 Å^3
• 极化表面积: 72.08 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: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -0.79
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5