6-methyl-1-[3-oxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)propyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 713194
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H22N2O2/c1-16-6-5-9-20(24)22(16)15-12-19(23)21-13-10-18(11-14-21)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3
• InChIKey: ARCCPTRGTXNAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[3-oxo-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)propyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]pyridin-2-one
• 别名: 6-methyl-1-[3-oxo-3-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)propyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9582666
• LogD (pH = 7.4): 1.9582667
• Log P: 1.9582667
• 摩尔折射率: 98.6423 cm^3
• 极化性: 36.421753 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.8
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4