4-(hydroxymethyl)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol

• ChemBase编号: 857454
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C17H23NO5/c1-22-14-4-2-3-12-9-13(10-23-15(12)14)16(20)18-7-5-17(21,11-19)6-8-18/h2-4,13,19,21H,5-11H2,1H3
• InChIKey: OBMVQGODNOMALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28685185
• LogD (pH = 7.4): -0.28685194
• Log P: -0.28685176
• 摩尔折射率: 84.5027 cm^3
• 极化性: 32.97392 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.89
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 3