1-(isoquinolin-1-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 485209
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(N2CCC(c3ncc(cc3)C)(CC2)O)c2c(ccn1)cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C20H21N3O/c1-15-6-7-18(22-14-15)20(24)9-12-23(13-10-20)19-17-5-3-2-4-16(17)8-11-21-19/h2-8,11,14,24H,9-10,12-13H2,1H3
• InChIKey: ALXQDQJMFHEHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinolin-1-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(isoquinolin-1-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-isoquinolin-1-yl-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.39772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9041653
• LogD (pH = 7.4): 3.0102584
• Log P: 3.0954523
• 摩尔折射率: 95.8322 cm^3
• 极化性: 37.667316 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.62
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2