1-[(5-methylfuran-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 707919
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C22H23NO4/c1-16-6-8-20(26-16)15-23-12-10-22(11-13-23,21(24)25)27-19-9-7-17-4-2-3-5-18(17)14-19/h2-9,14H,10-13,15H2,1H3,(H,24,25)
• InChIKey: XMDWMGVLSOVBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-methyl-2-furyl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7155392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.795312
• LogD (pH = 7.4): 0.7549454
• Log P: 0.7979627
• 摩尔折射率: 102.7001 cm^3
• 极化性: 40.925774 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -7.57
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5