4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 786636
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)CCC3)CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C21H25NO4/c1-15-5-7-19(25-15)14-22-11-9-21(10-12-22,20(23)24)26-18-8-6-16-3-2-4-17(16)13-18/h5-8,13H,2-4,9-12,14H2,1H3,(H,23,24)
• InChIKey: FCAWJAKOYHKORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(5-methyl-2-furyl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.651589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8120839
• LogD (pH = 7.4): 0.77532655
• Log P: 0.8143256
• 摩尔折射率: 99.1311 cm^3
• 极化性: 38.07181 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: 4.15
• LOG S: -7.41
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5