4,6-dimethyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]-2H-pyran-2-one

• ChemBase编号: 865079
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H20N2O3/c1-12-11-16(21)23-13(2)17(12)18(22)20-9-5-15(6-10-20)14-3-7-19-8-4-14/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3
• InChIKey: TWMYLDXOMOXNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]-2H-pyran-2-one
• IUPAC传统名: 4,6-dimethyl-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyran-2-one
• 别名: 4,6-dimethyl-5-[(4-pyridin-4-ylpiperidin-1-yl)carbonyl]-2H-pyran-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2052934
• LogD (pH = 7.4): 1.3187207
• Log P: 1.3204366
• 摩尔折射率: 88.4401 cm^3
• 极化性: 33.405468 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.14
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2