4-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 588441
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-26-15-6-5-12(8-16(15)27-2)18(23)13-4-3-7-22(10-13)11-14-9-20-21-17(14)19(24)25/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: ISCSIRDASCZQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 2.8043451
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.79632133
• LogD (pH = 7.4): -0.96459806
• Log P: -0.7959097
• 摩尔折射率: 100.1437 cm^3
• 极化性: 37.89954 Å^3
• 极化表面积: 104.75 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.17
• 极化表面积: 104.75 Å^2