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

• ChemBase编号: 511635
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H27N3O3/c1-14-6-3-4-8-17(14)10-9-16-7-5-11-24(13-16)19(25)12-18-15(2)22-21(27)23-20(18)26/h3-4,6,8,16H,5,7,9-13H2,1-2H3,(H2,22,23,26,27)
• InChIKey: UGBCFPUZDCFSOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2587545
• LogD (pH = 7.4): 2.2575276
• Log P: 2.2587702
• 摩尔折射率: 104.9793 cm^3
• 极化性: 39.73264 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 3.89
• LOG S: -5.22
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5