5-methyl-5-(4-methylpent-3-en-1-yl)-1-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-2-one

• ChemBase编号: 420983
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1nccn1CCCN1C(=O)CCC(C1)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCCn1nncc1)C
• InChI: InChI=1S/C17H28N4O/c1-15(2)6-4-8-17(3)9-7-16(22)20(14-17)11-5-12-21-13-10-18-19-21/h6,10,13H,4-5,7-9,11-12,14H2,1-3H3
• InChIKey: WYFFGRCLUCOCEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3999803
• LogD (pH = 7.4): 2.3999882
• Log P: 2.3999882
• 摩尔折射率: 100.6427 cm^3
• 极化性: 34.11894 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7