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

• ChemBase编号: 374260
• 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)Cc1cc(OC)ccc1)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCC(CC1)O
• InChI: InChI=1S/C29H36N4O3/c1-36-25-11-5-9-23(19-25)20-31-16-14-27-26(21-31)28(29(35)32-17-12-24(34)13-18-32)30-33(27)15-6-10-22-7-3-2-4-8-22/h2-5,7-9,11,19,24,34H,6,10,12-18,20-21H2,1H3
• InChIKey: HDJCSJURJGBZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3-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-[(3-methoxyphenyl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-4-ol
• 别名: 1-{[5-(3-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): 1.707599
• LogD (pH = 7.4): 2.986008
• Log P: 3.100098
• 摩尔折射率: 154.0701 cm^3
• 极化性: 54.22894 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