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

• ChemBase编号: 393539
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)CCCc1ccccc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)CCCc1ccccc1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C29H36N4O3/c1-36-25-13-5-10-23(18-25)19-33-27-14-17-31(15-6-11-22-8-3-2-4-9-22)21-26(27)28(30-33)29(35)32-16-7-12-24(34)20-32/h2-5,8-10,13,18,24,34H,6-7,11-12,14-17,19-21H2,1H3
• InChIKey: LPQKFZRFDZGOIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1347141
• LogD (pH = 7.4): 2.893139
• Log P: 3.5575008
• 摩尔折射率: 153.8493 cm^3
• 极化性: 54.230247 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: 3.2
• LOG S: -5.09
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7