2-{1-[1-(furan-2-ylmethyl)piperidine-3-amido]cyclohexyl}acetic acid

• ChemBase编号: 673211
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)NC1(CC(=O)O)CCCCC1
• Canonical SMILES: OC(=O)CC1(CCCCC1)NC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H28N2O4/c22-17(23)12-19(8-2-1-3-9-19)20-18(24)15-6-4-10-21(13-15)14-16-7-5-11-25-16/h5,7,11,15H,1-4,6,8-10,12-14H2,(H,20,24)(H,22,23)
• InChIKey: RGWJJIUJEYZPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(furan-2-ylmethyl)piperidine-3-amido]cyclohexyl}acetic acid
• IUPAC传统名: {1-[1-(furan-2-ylmethyl)piperidine-3-amido]cyclohexyl}acetic acid
• 别名: [1-({[1-(2-furylmethyl)piperidin-3-yl]carbonyl}amino)cyclohexyl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.209531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67729354
• LogD (pH = 7.4): -0.6905096
• Log P: -0.6659605
• 摩尔折射率: 93.6262 cm^3
• 极化性: 36.63233 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.48
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6