1-{5-[(2-methoxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 830607
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1c(OC)cccc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccccc1OC)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C28H34N4O4/c1-35-23-10-5-7-20(15-23)16-32-25-12-14-30(17-21-8-3-4-11-26(21)36-2)19-24(25)27(29-32)28(34)31-13-6-9-22(33)18-31/h3-5,7-8,10-11,15,22,33H,6,9,12-14,16-19H2,1-2H3
• InChIKey: WJJCDCWUVQKJQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 150.9565 cm^3
• 极化性: 53.142467 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.8668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4029307
• LogD (pH = 7.4): 2.5803726
• Log P: 2.6665998