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

• ChemBase编号: 427156
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: c12c(n(nc1CO)C)CCN(C2)CC1(C(=O)N(CCC1)CCOC)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCc2c(C1)c(CO)nn2C
• InChI: InChI=1S/C17H28N4O4/c1-19-15-4-7-20(10-13(15)14(11-22)18-19)12-17(24)5-3-6-21(16(17)23)8-9-25-2/h22,24H,3-12H2,1-2H3
• InChIKey: XPFKGWSCSVWINM-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-methoxyethyl)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-methoxyethyl)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-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.430028
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7432454
• LogD (pH = 7.4): -2.0308084
• Log P: -1.53716
• 摩尔折射率: 105.3823 cm^3
• 极化性: 36.02735 Å^3
• 极化表面积: 91.06 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: 6
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.73
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6