1-[1-(2,3-dihydroxybenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 829328
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C(=O)(c1c(c(O)ccc1)O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccc(c1O)O)CCc1ccccc1
• InChI: InChI=1S/C21H23NO4/c23-18(12-11-15-6-2-1-3-7-15)16-8-5-13-22(14-16)21(26)17-9-4-10-19(24)20(17)25/h1-4,6-7,9-10,16,24-25H,5,8,11-14H2
• InChIKey: CUIRXEQNUHLHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydroxybenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(2,3-dihydroxybenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-[1-(2,3-dihydroxybenzoyl)-3-piperidinyl]-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 8.294047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1509676
• LogD (pH = 7.4): 4.0999217
• Log P: 4.1516595
• 摩尔折射率: 99.9935 cm^3
• 极化性: 38.0447 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.09
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5