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

• ChemBase编号: 626573
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O4/c1-12-3-5-14(6-4-12)26-15-7-9-22(10-8-15)17(23)11-16-13(2)20-19(25)21-18(16)24/h3-6,15H,7-11H2,1-2H3,(H2,20,21,24,25)
• InChIKey: KGFSFVOAENNJQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67268544
• LogD (pH = 7.4): 0.6714584
• Log P: 0.67270124
• 摩尔折射率: 97.0529 cm^3
• 极化性: 36.83263 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.61
• LOG S: -4.04
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4