1-{5-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase编号: 380698
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1ccc(cc1)OC)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCC(CC1)O
• InChI: InChI=1S/C29H36N4O3/c1-36-25-11-9-23(10-12-25)20-31-17-15-27-26(21-31)28(29(35)32-18-13-24(34)14-19-32)30-33(27)16-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-12,24,34H,5,8,13-21H2,1H3
• InChIKey: ATGOLQBAKOIQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: 1-{5-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• 别名: 1-{[5-(4-methoxybenzyl)-1-(3-phenylpropyl)-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): 1.7164884
• LogD (pH = 7.4): 2.9881473
• Log P: 3.100098
• 摩尔折射率: 154.0701 cm^3
• 极化性: 54.228905 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.82
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7