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

• ChemBase编号: 704098
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C2CCOCC2)CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H24N2O3/c20-17(21)16-4-2-1-3-14(16)13-18-7-9-19(10-8-18)15-5-11-22-12-6-15/h1-4,15H,5-13H2,(H,20,21)
• InChIKey: IXOXBWLROFIRMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7260876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3551381
• LogD (pH = 7.4): -1.3585542
• Log P: -1.3511254
• 摩尔折射率: 86.3825 cm^3
• 极化性: 33.351894 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4