4-(4-chlorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 588493
• 分子式: C18H20ClNO5
• 平均质量: 365.8081
• 单一同位素质量: 365.10300043
• SMILES: C1(C(=O)O)(Oc2ccc(Cl)cc2)CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)(Oc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C18H20ClNO5/c19-13-1-3-14(4-2-13)25-18(17(22)23)7-9-20(10-8-18)11-15-5-6-16(12-21)24-15/h1-6,21H,7-12H2,(H,22,23)
• InChIKey: PEDSAOSWPYCDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-chlorophenoxy)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(4-chlorophenoxy)-1-{[5-(hydroxymethyl)-2-furyl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4082813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63558745
• LogD (pH = 7.4): -0.7138757
• Log P: -0.63614196
• 摩尔折射率: 92.5984 cm^3
• 极化性: 36.056538 Å^3
• 极化表面积: 83.14 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: 6
• 质子供体: 2
• Log P: -0.18
• LOG S: -3.78
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6