5-methyl-1-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 507762
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H27N3O3/c1-15-6-3-4-8-18(15)10-9-17-7-5-11-23(13-17)19(25)14-24-12-16(2)20(26)22-21(24)27/h3-4,6,8,12,17H,5,7,9-11,13-14H2,1-2H3,(H,22,26,27)
• InChIKey: LGFXLEISKFDYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-(2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6340165
• LogD (pH = 7.4): 2.6329565
• Log P: 2.63403
• 摩尔折射率: 103.8751 cm^3
• 极化性: 39.73264 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.58
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5