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

• ChemBase编号: 584237
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(nn(c1)C)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H23N3O2/c1-13-17(10-20(2)19-13)12-21-9-3-4-16(11-21)14-5-7-15(8-6-14)18(22)23/h5-8,10,16H,3-4,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: QUQVQNXZWAVMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9109178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2571304
• LogD (pH = 7.4): -0.253901
• Log P: -0.25053245
• 摩尔折射率: 102.0604 cm^3
• 极化性: 34.34 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4