1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 479949
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: c12OC(C(=O)N3CCC(CC3)(O)CO)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C1(C)CCc2c(O1)c(C)c(c(c2C)O)C
• InChI: InChI=1S/C20H29NO5/c1-12-13(2)17-15(14(3)16(12)23)5-6-19(4,26-17)18(24)21-9-7-20(25,11-22)8-10-21/h22-23,25H,5-11H2,1-4H3
• InChIKey: UZPQADZZZKHDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.650663
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8515688
• LogD (pH = 7.4): 1.8513292
• Log P: 1.8515719
• 摩尔折射率: 99.6013 cm^3
• 极化性: 38.181316 Å^3
• 极化表面积: 90.23 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: 5
• 质子供体: 3
• Log P: 1.75
• LOG S: -3.34
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 2