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

• ChemBase编号: 415269
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H23N3O3/c24-18(25)16-6-4-15(5-7-16)17-3-1-11-22(13-17)19(26)20(8-9-20)14-23-12-2-10-21-23/h2,4-7,10,12,17H,1,3,8-9,11,13-14H2,(H,24,25)
• InChIKey: NTUBCENFAWKPSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.070862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9533598
• LogD (pH = 7.4): -0.72071725
• Log P: 2.398512
• 摩尔折射率: 108.5991 cm^3
• 极化性: 37.23373 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.68
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5