4-hydroxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 792988
• 分子式: C16H19NO6
• 平均质量: 321.32516
• 单一同位素质量: 321.12123733
• SMILES: C(=O)(c1cc2c(cc1C)OCCO2)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(c1cc2OCCOc2cc1C)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H19NO6/c1-10-8-12-13(23-7-6-22-12)9-11(10)14(18)17-4-2-16(21,3-5-17)15(19)20/h8-9,21H,2-7H2,1H3,(H,19,20)
• InChIKey: ZKRSUDQGQCFDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2212462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9353682
• LogD (pH = 7.4): -3.1196551
• Log P: 0.3219822
• 摩尔折射率: 80.7771 cm^3
• 极化性: 30.821518 Å^3
• 极化表面积: 96.3 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: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.06
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 2