1-cyclopropanecarbonyl-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 793571
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(cc2)CCC3)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O)C1CC1
• InChI: InChI=1S/C19H23NO4/c21-17(14-4-5-14)20-10-8-19(9-11-20,18(22)23)24-16-7-6-13-2-1-3-15(13)12-16/h6-7,12,14H,1-5,8-11H2,(H,22,23)
• InChIKey: MOQYRWBRPXPTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-cyclopropanecarbonyl-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(cyclopropylcarbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.857348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9160484
• LogD (pH = 7.4): -0.6722214
• Log P: 2.5628872
• 摩尔折射率: 88.6483 cm^3
• 极化性: 34.348137 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.05
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4