3-hydroxy-3-{[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 829944
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c12c(n(nc1CO)C)CCN(C2)CC1(C(=O)N(CCc2ccccc2)CCC1)O
• Canonical SMILES: OCc1nn(c2c1CN(CC2)CC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C22H30N4O3/c1-24-20-9-12-25(14-18(20)19(15-27)23-24)16-22(29)10-5-11-26(21(22)28)13-8-17-6-3-2-4-7-17/h2-4,6-7,27,29H,5,8-16H2,1H3
• InChIKey: MGYJMYXWPQZHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[3-(hydroxymethyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.430583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6831359
• LogD (pH = 7.4): 0.0293012
• Log P: 0.52294976
• 摩尔折射率: 123.7064 cm^3
• 极化性: 43.026382 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.62
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 6