1-(piperidin-1-yl)-3-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol

• ChemBase编号: 675033
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H30N4O2/c26-19(15-24-9-4-1-5-10-24)16-27-21-7-3-2-6-17(21)13-25-11-8-20-18(14-25)12-22-23-20/h2-3,6-7,12,19,26H,1,4-5,8-11,13-16H2,(H,22,23)
• InChIKey: IVRXASZYCVKWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-3-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(piperidin-1-yl)-3-(2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol
• 别名: 1-piperidin-1-yl-3-[2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.000907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4985518
• LogD (pH = 7.4): 0.5368705
• Log P: 2.094016
• 摩尔折射率: 108.2193 cm^3
• 极化性: 41.63302 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.0
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7