4-{1-[2-(cyclohexylcarbamoyl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 558696
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(c1ccc(C2CN(CCC(=O)NC3CCCCC3)CCC2)cc1)O
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c24-20(22-19-6-2-1-3-7-19)12-14-23-13-4-5-18(15-23)16-8-10-17(11-9-16)21(25)26/h8-11,18-19H,1-7,12-15H2,(H,22,24)(H,25,26)
• InChIKey: JFBYKYPVPGYGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(cyclohexylcarbamoyl)ethyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(cyclohexylcarbamoyl)ethyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(cyclohexylamino)-3-oxopropyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9101777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38943687
• LogD (pH = 7.4): 0.39456105
• Log P: 0.3967575
• 摩尔折射率: 102.47 cm^3
• 极化性: 39.631847 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.87
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6