1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 757948
• 分子式: C15H17NO5
• 平均质量: 291.29918
• 单一同位素质量: 291.11067265
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)c2OCCc2ccc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C15H17NO5/c17-13(11-3-1-2-10-4-9-21-12(10)11)16-7-5-15(20,6-8-16)14(18)19/h1-3,20H,4-9H2,(H,18,19)
• InChIKey: CWPDINPDFFAAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-7-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1710014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.126863
• LogD (pH = 7.4): -3.2727642
• Log P: 0.17764553
• 摩尔折射率: 74.5513 cm^3
• 极化性: 28.26733 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.5
• LOG S: -0.9
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2