4-(5-chloronaphthalene-1-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 789514
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: N1(C(=O)c2c3c(c(Cl)ccc3)ccc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cccc2c1cccc2Cl)C
• InChI: InChI=1S/C20H23ClN2O2/c1-13(2)12-22-10-11-23(14(3)19(22)24)20(25)17-8-4-7-16-15(17)6-5-9-18(16)21/h4-9,13-14H,10-12H2,1-3H3
• InChIKey: OEYMMTJGTPODIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloronaphthalene-1-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-(5-chloronaphthalene-1-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-(5-chloro-1-naphthoyl)-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.62593
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6246948
• LogD (pH = 7.4): 3.624695
• Log P: 3.624695
• 摩尔折射率: 100.1541 cm^3
• 极化性: 39.589176 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.46
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3