4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 684439
• 分子式: C14H17ClN2O4
• 平均质量: 312.74878
• 单一同位素质量: 312.08768471
• SMILES: C1(N(CCN(C1)Cc1c(cc2c(c1)OCO2)Cl)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C14H17ClN2O4/c1-16-2-3-17(7-11(16)14(18)19)6-9-4-12-13(5-10(9)15)21-8-20-12/h4-5,11H,2-3,6-8H2,1H3,(H,18,19)
• InChIKey: SGZJEZVLHOGVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.19098395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0501293
• LogD (pH = 7.4): -1.074759
• Log P: -1.0502315
• 摩尔折射率: 77.0524 cm^3
• 极化性: 30.467976 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.64
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3