3-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 337946
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(cn(nc1)CCO)c1cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: OCCn1ncc(c1)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C18H25N3O2/c22-8-7-21-13-16(12-20-21)15-9-14(10-18(23)11-15)4-5-17-3-1-2-6-19-17/h9-13,17,19,22-23H,1-8H2
• InChIKey: KPXMKJULHIGMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[1-(2-hydroxyethyl)pyrazol-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.672224
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.97091246
• LogD (pH = 7.4): -0.4131794
• Log P: 1.4664736
• 摩尔折射率: 102.787 cm^3
• 极化性: 36.532223 Å^3
• 极化表面积: 70.31 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: 4
• 质子供体: 3
• Log P: 1.98
• LOG S: -1.6
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6