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

• ChemBase编号: 396442
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCn2nc(cc2)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCn1ccc(n1)C
• InChI: InChI=1S/C19H23N3O3/c1-14-8-11-22(20-14)12-9-18(23)21-10-2-3-17(13-21)15-4-6-16(7-5-15)19(24)25/h4-8,11,17H,2-3,9-10,12-13H2,1H3,(H,24,25)
• InChIKey: VBWYDLNFZCIWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0954757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44851828
• LogD (pH = 7.4): -1.224631
• Log P: 1.607626
• 摩尔折射率: 105.9173 cm^3
• 极化性: 36.039917 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: 2.68
• LOG S: -3.98
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5