methyl 5-({4-[(ethylcarbamoyl)methyl]piperazin-1-yl}methyl)-2-hydroxybenzoate

• ChemBase编号: 516586
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1CCN(CC(=O)NCC)CC1)O
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc(c(c1)C(=O)OC)O
• InChI: InChI=1S/C17H25N3O4/c1-3-18-16(22)12-20-8-6-19(7-9-20)11-13-4-5-15(21)14(10-13)17(23)24-2/h4-5,10,21H,3,6-9,11-12H2,1-2H3,(H,18,22)
• InChIKey: GTTYZVYBRFXUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({4-[(ethylcarbamoyl)methyl]piperazin-1-yl}methyl)-2-hydroxybenzoate
• IUPAC传统名: methyl 5-({4-[(ethylcarbamoyl)methyl]piperazin-1-yl}methyl)-2-hydroxybenzoate
• 别名: methyl 5-({4-[2-(ethylamino)-2-oxoethyl]-1-piperazinyl}methyl)-2-hydroxybenzoate

理论计算性质

JChem

• Acid pKa: 9.677845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.061711285
• LogD (pH = 7.4): 1.2387547
• Log P: 1.3631985
• 摩尔折射率: 92.2091 cm^3
• 极化性: 35.475708 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.08
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7