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

• ChemBase编号: 535541
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H29N3O4/c1-25-17-10-14(11-18(26-2)20(17)27-3)19-15(12-21-22-19)13-23-8-5-4-6-16(23)7-9-24/h10-12,16,24H,4-9,13H2,1-3H3,(H,21,22)
• InChIKey: DKMYSQDNZXLHQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.429563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1095364
• LogD (pH = 7.4): 0.5118906
• Log P: 2.0588794
• 摩尔折射率: 105.4118 cm^3
• 极化性: 41.783714 Å^3
• 极化表面积: 79.84 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: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -1.65
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 5