1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 644860
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-15-6-7-19(22-13-15)21(25)8-10-23(11-9-21)20(24)17-12-16-4-2-3-5-18(16)26-14-17/h2-7,13,17,25H,8-12,14H2,1H3
• InChIKey: XYQIVBZHJIITPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8484039
• LogD (pH = 7.4): 1.9652605
• Log P: 1.9669939
• 摩尔折射率: 98.8721 cm^3
• 极化性: 38.40325 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.43
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2