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

• ChemBase编号: 563746
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1ccc(n1)C
• InChI: InChI=1S/C18H21N3O3/c1-13-7-9-21(19-13)12-17(22)20-8-3-6-16(11-20)14-4-2-5-15(10-14)18(23)24/h2,4-5,7,9-10,16H,3,6,8,11-12H2,1H3,(H,23,24)
• InChIKey: CBOAYPSVNZRJDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0657554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18652283
• LogD (pH = 7.4): -1.4775159
• Log P: 1.4034914
• 摩尔折射率: 101.2179 cm^3
• 极化性: 34.203056 Å^3
• 极化表面积: 75.43 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: 2.51
• LOG S: -3.73
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4