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

• ChemBase编号: 645206
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C(=O)(N1CCC(C(=O)O)(Oc2cc3c(cc2)CCC3)CC1)C1CNC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O)C1CNC1
• InChI: InChI=1S/C19H24N2O4/c22-17(15-11-20-12-15)21-8-6-19(7-9-21,18(23)24)25-16-5-4-13-2-1-3-14(13)10-16/h4-5,10,15,20H,1-3,6-9,11-12H2,(H,23,24)
• InChIKey: KKJJRANHLYKHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5662818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1661754
• LogD (pH = 7.4): -1.1659889
• Log P: -1.1634372
• 摩尔折射率: 92.1707 cm^3
• 极化性: 35.877483 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.36
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4