4-{1-[4-(benzyloxy)butanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 566511
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: N1(C(=O)CCCOCc2ccccc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCCOCc1ccccc1
• InChI: InChI=1S/C23H27NO4/c25-22(9-5-15-28-17-18-6-2-1-3-7-18)24-14-4-8-21(16-24)19-10-12-20(13-11-19)23(26)27/h1-3,6-7,10-13,21H,4-5,8-9,14-17H2,(H,26,27)
• InChIKey: GBTGBDLWCJJJDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0547898
• LogD (pH = 7.4): 0.38058352
• Log P: 3.4998152
• 摩尔折射率: 108.7445 cm^3
• 极化性: 41.825844 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.59
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8