2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 706547
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(c2cc3c(OCCO3)cc2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H25N3O4/c1-14-11-17(12-15(2)22-14)23-5-7-24(8-6-23)20(21(25)26)16-3-4-18-19(13-16)28-10-9-27-18/h3-4,11-13,20H,5-10H2,1-2H3,(H,25,26)
• InChIKey: FZSYPYUFPTUCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.8972929
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.331674
• LogD (pH = 7.4): -0.7925189
• Log P: -0.4371476
• 摩尔折射率: 104.9627 cm^3
• 极化性: 40.367645 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.6
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4