2-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 841500
• 分子式: C22H24N2O6
• 平均质量: 412.43576
• 单一同位素质量: 412.1634365
• SMILES: N1(C(c2c(ccc(c2)C)OC)C(=O)O)CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COc1ccc(cc1C(N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2)C(=O)O)C
• InChI: InChI=1S/C22H24N2O6/c1-14-3-5-17(28-2)16(9-14)21(22(26)27)24-8-7-23(20(25)12-24)11-15-4-6-18-19(10-15)30-13-29-18/h3-6,9-10,21H,7-8,11-13H2,1-2H3,(H,26,27)
• InChIKey: LXQNVNDNEXNHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: [4-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl](2-methoxy-5-methylphenyl)acetic acid
• 别名: [4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7713282
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.44034684
• LogD (pH = 7.4): -1.0216266
• Log P: 1.0746989
• 摩尔折射率: 108.0457 cm^3
• 极化性: 42.115246 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.13
• LOG S: -6.1
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 6