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

• ChemBase编号: 685641
• 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)Cc1ccc(cc1)OC)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C28H34N4O4/c1-35-23-10-8-20(9-11-23)16-30-14-12-26-25(19-30)27(28(34)31-13-4-6-22(33)18-31)29-32(26)17-21-5-3-7-24(15-21)36-2/h3,5,7-11,15,22,33H,4,6,12-14,16-19H2,1-2H3
• InChIKey: WDZVSCCTRABGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[1-(3-methoxybenzyl)-5-(4-methoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2809889
• LogD (pH = 7.4): 2.5541704
• Log P: 2.6665998
• 摩尔折射率: 150.9565 cm^3
• 极化性: 53.142227 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.98
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 5