3-butyl-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 854342
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: C1(=O)C(N(Cc2cnc(N(C)C)cc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H28N4O/c1-5-6-7-15-17(22)20(4)10-11-21(15)13-14-8-9-16(18-12-14)19(2)3/h8-9,12,15H,5-7,10-11,13H2,1-4H3
• InChIKey: ZJJFFGAEPKGGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methylpiperazin-2-one
• 别名: 3-butyl-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0605819
• LogD (pH = 7.4): 2.2509146
• Log P: 2.3267634
• 摩尔折射率: 91.137 cm^3
• 极化性: 34.669807 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.22
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6