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

• ChemBase编号: 356129
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: C(=O)(N1CC(C(=O)O)NCC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C15H18N2O5/c1-9-6-12-13(22-5-4-21-12)7-10(9)14(18)17-3-2-16-11(8-17)15(19)20/h6-7,11,16H,2-5,8H2,1H3,(H,19,20)
• InChIKey: MUYKDHATUJUFPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.96912473
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0171924
• LogD (pH = 7.4): -2.135266
• Log P: -2.0157874
• 摩尔折射率: 77.5137 cm^3
• 极化性: 29.850222 Å^3
• 极化表面积: 88.1 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: 0.95
• LOG S: -4.32
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 2