3-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 356592
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(nn(cc1)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N3O3/c1-19-9-7-15(18-19)16(21)20-8-3-6-14(11-20)12-4-2-5-13(10-12)17(22)23/h2,4-5,7,9-10,14H,3,6,8,11H2,1H3,(H,22,23)
• InChIKey: HHYMXBAOWORVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0410004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6214759
• LogD (pH = 7.4): -1.0434318
• Log P: 2.0916746
• 摩尔折射率: 97.426 cm^3
• 极化性: 32.166714 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.84
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3