1-[(5-methylfuran-2-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 626084
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: C1(C(=O)O)(Oc2ccccc2)CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H21NO4/c1-14-7-8-16(22-14)13-19-11-9-18(10-12-19,17(20)21)23-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3,(H,20,21)
• InChIKey: MKKSQBMDHVFHAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5255663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19606777
• LogD (pH = 7.4): -0.23612534
• Log P: -0.19475982
• 摩尔折射率: 86.2499 cm^3
• 极化性: 33.43538 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: 3.03
• LOG S: -6.16
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5