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

• ChemBase编号: 751830
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCc1ccncc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1ccncc1)C
• InChI: InChI=1S/C19H28N2O/c1-16(2)5-4-10-19(3)11-6-18(22)21(15-19)14-9-17-7-12-20-13-8-17/h5,7-8,12-13H,4,6,9-11,14-15H2,1-3H3
• InChIKey: JBXCBSURDSYXKV-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-(pyridin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[2-(pyridin-4-yl)ethyl]piperidin-2-one
• 别名: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-(2-pyridin-4-ylethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1704926
• LogD (pH = 7.4): 3.2850492
• Log P: 3.2867854
• 摩尔折射率: 91.6386 cm^3
• 极化性: 35.46384 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.99
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6