2-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 345373
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c25-22(26)21-8-4-3-7-19(21)16-23-11-13-24(14-12-23)20-10-9-17-5-1-2-6-18(17)15-20/h1-8,20H,9-16H2,(H,25,26)
• InChIKey: DCDLYPSSOQCZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.738828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2409648
• LogD (pH = 7.4): 1.236813
• Log P: 1.2450984
• 摩尔折射率: 104.8554 cm^3
• 极化性: 40.267788 Å^3
• 极化表面积: 43.78 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: 3.17
• LOG S: -4.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4