1-(3-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-2-one

• ChemBase编号: 484758
• 分子式: C15H19ClN2O3
• 平均质量: 310.77596
• 单一同位素质量: 310.10842016
• SMILES: N1(C(=O)[C@@H](C(C)C)O)CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)[C@@H](C(C)C)O
• InChI: InChI=1S/C15H19ClN2O3/c1-10(2)14(20)15(21)17-6-7-18(13(19)9-17)12-5-3-4-11(16)8-12/h3-5,8,10,14,20H,6-7,9H2,1-2H3/t14-/m1/s1
• InChIKey: KZODMOBXLPVPJH-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutanoyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.942144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2649462
• LogD (pH = 7.4): 1.264945
• Log P: 1.2649462
• 摩尔折射率: 79.7646 cm^3
• 极化性: 31.11811 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3