5-methyl-5-(4-methylpent-3-en-1-yl)-1-[1-(pyrazin-2-yl)piperidin-4-yl]piperidin-2-one

• ChemBase编号: 324326
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)C1CCN(c2nccnc2)CC1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)C1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C21H32N4O/c1-17(2)5-4-9-21(3)10-6-20(26)25(16-21)18-7-13-24(14-8-18)19-15-22-11-12-23-19/h5,11-12,15,18H,4,6-10,13-14,16H2,1-3H3
• InChIKey: OJCGOJUVNVKJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[1-(pyrazin-2-yl)piperidin-4-yl]piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[1-(pyrazin-2-yl)piperidin-4-yl]piperidin-2-one
• 别名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1'-pyrazin-2-yl-1,4'-bipiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5682485
• LogD (pH = 7.4): 2.568361
• Log P: 2.5683625
• 摩尔折射率: 106.3772 cm^3
• 极化性: 40.49128 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -6.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5