3-butyl-4-[3-(dimethylamino)benzoyl]-1-methylpiperazin-2-one

• ChemBase编号: 715038
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-5-6-10-16-18(23)20(4)11-12-21(16)17(22)14-8-7-9-15(13-14)19(2)3/h7-9,13,16H,5-6,10-12H2,1-4H3
• InChIKey: STAXRXUGHGIAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[3-(dimethylamino)benzoyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[3-(dimethylamino)benzoyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[3-(dimethylamino)benzoyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2993686
• LogD (pH = 7.4): 2.3064826
• Log P: 2.3065739
• 摩尔折射率: 93.3095 cm^3
• 极化性: 35.036015 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5