1-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 707128
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H25N3O4/c1-24-15-4-3-13(9-16(15)25-2)17-14(10-19-20-17)11-21-7-5-18(23,12-22)6-8-21/h3-4,9-10,22-23H,5-8,11-12H2,1-2H3,(H,19,20)
• InChIKey: VKOSIVHOPZCIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.724948
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0726175
• LogD (pH = 7.4): -0.30052236
• Log P: 0.48828602
• 摩尔折射率: 95.8849 cm^3
• 极化性: 38.04179 Å^3
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.2
• LOG S: -0.55
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 6