4-{[1-(piperidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 433949
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(CC(Cc2ccc(C(=O)O)cc2)CC1)C1CCNCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)C1CCNCC1
• InChI: InChI=1S/C17H24N2O2/c20-17(21)15-3-1-13(2-4-15)11-14-7-10-19(12-14)16-5-8-18-9-6-16/h1-4,14,16,18H,5-12H2,(H,20,21)
• InChIKey: LNDATISLUCLXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(piperidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(piperidin-4-yl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-[(1-piperidin-4-ylpyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0249205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4563708
• LogD (pH = 7.4): -1.7012056
• Log P: -0.865086
• 摩尔折射率: 84.1093 cm^3
• 极化性: 32.584324 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.67
• LOG S: -3.58
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4