4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 742427
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: N1(C(C(=O)NCC1)CCO)Cc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: OCCC1C(=O)NCCN1Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H18ClN3O3/c17-12-3-1-2-11-14(22)8-10(19-15(11)12)9-20-6-5-18-16(23)13(20)4-7-21/h1-3,8,13,21H,4-7,9H2,(H,18,23)(H,19,22)
• InChIKey: QGNAZAQKKKTLGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]-3-(2-hydroxyethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.900104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7451283
• LogD (pH = 7.4): 0.75771517
• Log P: 0.75925434
• 摩尔折射率: 86.523 cm^3
• 极化性: 34.95884 Å^3
• 极化表面积: 85.69 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: 3
• Log P: -0.03
• LOG S: -2.93
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4