6-methyl-1-{3-oxo-3-[4-(pyridin-4-yl)piperidin-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 477170
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H23N3O2/c1-15-3-2-4-19(24)22(15)14-9-18(23)21-12-7-17(8-13-21)16-5-10-20-11-6-16/h2-6,10-11,17H,7-9,12-14H2,1H3
• InChIKey: SLEUOZBPKKXMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-oxo-3-[4-(pyridin-4-yl)piperidin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-oxo-3-[4-(pyridin-4-yl)piperidin-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-{3-oxo-3-[4-(4-pyridinyl)-1-piperidinyl]propyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7363915
• LogD (pH = 7.4): 0.8498171
• Log P: 0.851533
• 摩尔折射率: 95.7894 cm^3
• 极化性: 35.68537 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.36
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4