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

• ChemBase编号: 823398
• 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)CCc1nccnc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1cnccn1)C
• InChI: InChI=1S/C18H27N3O/c1-15(2)5-4-8-18(3)9-6-17(22)21(14-18)12-7-16-13-19-10-11-20-16/h5,10-11,13H,4,6-9,12,14H2,1-3H3
• InChIKey: GMEGRZDYYDEMNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0989318
• LogD (pH = 7.4): 2.0989363
• Log P: 2.0989363
• 摩尔折射率: 88.9039 cm^3
• 极化性: 34.555477 Å^3
• 极化表面积: 46.09 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: 3.09
• LOG S: -4.56
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6