1-(3-chlorophenyl)-5-methyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 853869
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: N1(C(=O)CN(C(C1)C)Cc1nc(ccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)Cc1cccc(n1)C
• InChI: InChI=1S/C18H20ClN3O/c1-13-5-3-7-16(20-13)11-21-12-18(23)22(10-14(21)2)17-8-4-6-15(19)9-17/h3-9,14H,10-12H2,1-2H3
• InChIKey: YDKUHTHRGXQARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-5-methyl-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.518446
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3329089
• LogD (pH = 7.4): 2.5320404
• Log P: 2.5352583
• 摩尔折射率: 91.2455 cm^3
• 极化性: 35.691784 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.81
• LOG S: -2.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3