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

• ChemBase编号: 722773
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1ncc(nc1)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C18H27N3O/c1-14(2)6-5-8-18(4)9-7-17(22)21(13-18)12-16-11-19-15(3)10-20-16/h6,10-11H,5,7-9,12-13H2,1-4H3
• InChIKey: XULCSWOTTKJTLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9932785
• LogD (pH = 7.4): 1.9932935
• Log P: 1.9932938
• 摩尔折射率: 88.796 cm^3
• 极化性: 34.477116 Å^3
• 极化表面积: 46.09 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: 3.01
• LOG S: -4.61
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5