4-(2,3-dihydroxybenzoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 833012
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(c1c(c(O)ccc1)O)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cccc(c1O)O
• InChI: InChI=1S/C19H20N2O4/c1-13-4-2-5-14(10-13)11-20-8-9-21(12-17(20)23)19(25)15-6-3-7-16(22)18(15)24/h2-7,10,22,24H,8-9,11-12H2,1H3
• InChIKey: HORNDPSNGUXKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydroxybenzoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2,3-dihydroxybenzoyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(2,3-dihydroxybenzoyl)-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.287716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.498168
• LogD (pH = 7.4): 2.4464173
• Log P: 2.49887
• 摩尔折射率: 94.2766 cm^3
• 极化性: 35.435005 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.28
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3