4,6-dimethyl-1-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 785400
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C20H25N3O2/c1-14-7-4-5-9-18(14)17-8-6-10-22(12-17)19(24)13-23-16(3)11-15(2)21-20(23)25/h4-5,7,9,11,17H,6,8,10,12-13H2,1-3H3
• InChIKey: SWLZWKWICKOZRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.222044
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0163743
• LogD (pH = 7.4): 2.0163746
• Log P: 2.0163746
• 摩尔折射率: 99.7211 cm^3
• 极化性: 37.47615 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.74
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3