1-[5-(2-methoxybenzoyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 607188
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C(=O)c1c(OC)cccc1)C2)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1ccccc1C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCC(CC1)O
• InChI: InChI=1S/C28H32N4O4/c1-36-25-10-6-5-9-22(25)27(34)31-17-14-24-23(19-31)26(28(35)30-15-12-21(33)13-16-30)29-32(24)18-11-20-7-3-2-4-8-20/h2-10,21,33H,11-19H2,1H3
• InChIKey: HINHATMWQFEVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxybenzoyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[5-(2-methoxybenzoyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[5-(2-methoxybenzoyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0121243
• LogD (pH = 7.4): 2.012125
• Log P: 2.012125
• 摩尔折射率: 149.7982 cm^3
• 极化性: 51.947346 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -6.28
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5