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

• ChemBase编号: 645136
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(cn(nc1)C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N3O2/c1-19-10-13(9-18-19)11-20-7-3-6-16(12-20)14-4-2-5-15(8-14)17(21)22/h2,4-5,8-10,16H,3,6-7,11-12H2,1H3,(H,21,22)
• InChIKey: AUOPSIHISYTHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.761661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38530862
• LogD (pH = 7.4): -0.38882765
• Log P: -0.3811377
• 摩尔折射率: 97.4689 cm^3
• 极化性: 32.57931 Å^3
• 极化表面积: 58.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.99
• 极化表面积: 58.36 Å^2