1-(3-chlorophenyl)-4-(4,6-dimethylpyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 711805
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClN3O2/c1-12-8-13(2)20-10-16(12)18(24)21-6-7-22(17(23)11-21)15-5-3-4-14(19)9-15/h3-5,8-10H,6-7,11H2,1-2H3
• InChIKey: ZPOCBBMUJACIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(4,6-dimethylpyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(4,6-dimethylpyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(4,6-dimethyl-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.288585
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6841747
• LogD (pH = 7.4): 1.9034828
• Log P: 1.9072284
• 摩尔折射率: 92.7192 cm^3
• 极化性: 35.111767 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.64
• LOG S: -3.11
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2