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

• ChemBase编号: 636476
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3/c1-12-6-3-4-8-15(12)14-7-5-9-22(11-14)17(23)10-16-13(2)20-19(25)21-18(16)24/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H2,20,21,24,25)
• InChIKey: NPELYLJZYBVIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.23
• 极化表面积: 86.03 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.937777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3696171
• LogD (pH = 7.4): 1.3683902
• Log P: 1.369633
• 摩尔折射率: 95.7773 cm^3
• 极化性: 36.13075 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3