3-[(1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]benzoic acid

• ChemBase编号: 589003
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C20H27N3O3/c1-15-19(14-23(21-15)9-10-24)13-22-7-5-16(6-8-22)11-17-3-2-4-18(12-17)20(25)26/h2-4,12,14,16,24H,5-11,13H2,1H3,(H,25,26)
• InChIKey: LSUDBQDWHHVNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}piperidin-4-yl)methyl]benzoic acid
• 别名: 3-[(1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9740322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5786419
• LogD (pH = 7.4): -0.58746904
• Log P: -0.5719744
• 摩尔折射率: 113.0307 cm^3
• 极化性: 38.65006 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7