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

• ChemBase编号: 428382
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H20ClN3O3/c19-16-10-20-22(12-16)9-7-17(23)21-8-1-2-15(11-21)13-3-5-14(6-4-13)18(24)25/h3-6,10,12,15H,1-2,7-9,11H2,(H,24,25)
• InChIKey: APRSPABQTQUDHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.367282
• 摩尔折射率: 106.1306 cm^3
• 极化性: 36.218136 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
• Acid pKa: 4.067659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9222424
• LogD (pH = 7.4): -0.75194955

Provided by Chembridge

• Log P: 3.17
• LOG S: -4.54
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1