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

• ChemBase编号: 710767
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(Oc2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-13-5-3-4-6-16(13)26-15-7-9-22(10-8-15)17(23)11-14-12-20-19(25)21(2)18(14)24/h3-6,12,15H,7-11H2,1-2H3,(H,20,25)
• InChIKey: ILLOJEPUZVLTMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6943008
• LogD (pH = 7.4): 0.6940063
• Log P: 0.6943046
• 摩尔折射率: 96.1305 cm^3
• 极化性: 36.834084 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4