5-methyl-5-(4-methylpent-3-en-1-yl)-1-(pyridin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 845856
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1ccncc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1ccncc1)C
• InChI: InChI=1S/C18H26N2O/c1-15(2)5-4-9-18(3)10-6-17(21)20(14-18)13-16-7-11-19-12-8-16/h5,7-8,11-12H,4,6,9-10,13-14H2,1-3H3
• InChIKey: XPQMWPBKXRDKAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8885202
• LogD (pH = 7.4): 2.9965045
• Log P: 2.9981241
• 摩尔折射率: 86.8836 cm^3
• 极化性: 33.61674 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.47
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5