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

• ChemBase编号: 539783
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)Oc1ccccc1OC)C
• InChI: InChI=1S/C19H27N3O3/c1-15-16(14-22(20-15)11-12-23)13-21-9-7-17(8-10-21)25-19-6-4-3-5-18(19)24-2/h3-6,14,17,23H,7-13H2,1-2H3
• InChIKey: KFLFVFNYQFEAKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0535059
• LogD (pH = 7.4): 0.68934584
• Log P: 1.2783108
• 摩尔折射率: 108.8353 cm^3
• 极化性: 37.755188 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.04
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7