5-[(4-cyclohexyl-3-oxopiperazin-1-yl)methyl]-2-methoxybenzoic acid

• ChemBase编号: 443121
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CN(Cc2cc(C(=O)O)c(cc2)OC)CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C19H26N2O4/c1-25-17-8-7-14(11-16(17)19(23)24)12-20-9-10-21(18(22)13-20)15-5-3-2-4-6-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: GGEOODTVBXTYCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2269049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07533496
• LogD (pH = 7.4): -1.1197815
• Log P: 0.013661963
• 摩尔折射率: 95.0655 cm^3
• 极化性: 36.720104 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.58
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5