2-(2,6-dimethoxypyridin-3-yl)-2-[4-(propan-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 475943
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCN(CC1)C(C)C)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(N1CCN(CC1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O4/c1-11(2)18-7-9-19(10-8-18)14(16(20)21)12-5-6-13(22-3)17-15(12)23-4/h5-6,11,14H,7-10H2,1-4H3,(H,20,21)
• InChIKey: AOXLQYOBNUHQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[4-(propan-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)(4-isopropylpiperazin-1-yl)acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)(4-isopropylpiperazin-1-yl)acetic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.58
• LOG S: -4.98
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7

JChem

• LogD (pH = 5.5): -0.8439915
• LogD (pH = 7.4): -0.9101929
• Log P: -0.84286124
• 摩尔折射率: 87.0446 cm^3
• 极化性: 33.906025 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6312366
• 质子受体: 7
• 质子供体: 1