4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 771476
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(CN2CCC(Oc3cc(ccc3)C)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-12-3-2-4-15(9-12)23-14-5-7-20(8-6-14)11-13-10-18-19-16(13)17(21)22/h2-4,9-10,14H,5-8,11H2,1H3,(H,18,19)(H,21,22)
• InChIKey: UHBAXZQGNUBGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7901404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30103505
• LogD (pH = 7.4): -0.40000898
• Log P: -0.30152443
• 摩尔折射率: 88.1977 cm^3
• 极化性: 33.366673 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.19
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5