1-(3-chlorophenyl)-4-(2-hydroxynaphthalene-1-carbonyl)piperazin-2-one

• ChemBase编号: 364326
• 分子式: C21H17ClN2O3
• 平均质量: 380.82428
• 单一同位素质量: 380.09277009
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(Cl)ccc3)CC2)c2c(ccc1O)cccc2
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C21H17ClN2O3/c22-15-5-3-6-16(12-15)24-11-10-23(13-19(24)26)21(27)20-17-7-2-1-4-14(17)8-9-18(20)25/h1-9,12,25H,10-11,13H2
• InChIKey: RPKGQXFHBMJOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(2-hydroxynaphthalene-1-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(2-hydroxynaphthalene-1-carbonyl)piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-(2-hydroxy-1-naphthoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.977861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8145885
• LogD (pH = 7.4): 3.715012
• Log P: 3.8160207
• 摩尔折射率: 103.6745 cm^3
• 极化性: 40.559784 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2