2-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid

• ChemBase编号: 394546
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1C(C(=O)N(CC1)C)CC
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCN(C(=O)C1CC)C
• InChI: InChI=1S/C17H24N2O5/c1-5-14-16(20)18(2)6-7-19(14)10-13-12(17(21)22)8-11(23-3)9-15(13)24-4/h8-9,14H,5-7,10H2,1-4H3,(H,21,22)
• InChIKey: DVXFVGBTZBKSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid
• 别名: 2-[(2-ethyl-4-methyl-3-oxopiperazin-1-yl)methyl]-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.7560506
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2768115
• LogD (pH = 7.4): -2.0310056
• Log P: -1.2321767
• 摩尔折射率: 89.5324 cm^3
• 极化性: 34.472317 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.08
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6