4-{4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}benzoic acid

• ChemBase编号: 837181
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(c2ccc(C(=O)O)cc2)CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-19(2)13-15(7-12-24-19)14-20-8-10-21(11-9-20)17-5-3-16(4-6-17)18(22)23/h3-6,15H,7-14H2,1-2H3,(H,22,23)
• InChIKey: RLGLDSVWNDKQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}benzoic acid
• IUPAC传统名: 4-{4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}benzoic acid
• 别名: 4-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]piperazin-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.521628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.050688542
• LogD (pH = 7.4): -0.023843022
• Log P: -0.01935128
• 摩尔折射率: 96.1434 cm^3
• 极化性: 36.65081 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4