methyl 5-[(3-hydroxypiperidin-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 819751
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c12c(n[nH]c1CCN(C2)CC1(O)CNCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)CC1(O)CCCNC1
• InChI: InChI=1S/C14H22N4O3/c1-21-13(19)12-10-7-18(6-3-11(10)16-17-12)9-14(20)4-2-5-15-8-14/h15,20H,2-9H2,1H3,(H,16,17)
• InChIKey: VWENHUIGXNJQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(3-hydroxypiperidin-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-[(3-hydroxypiperidin-3-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: methyl 5-[(3-hydroxypiperidin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.164773
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1240087
• LogD (pH = 7.4): -2.8916614
• Log P: -1.0801014
• 摩尔折射率: 79.3564 cm^3
• 极化性: 30.31898 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.32
• LOG S: -0.07
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4