3-methyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 313906
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2ccccc2)(CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-19(15-7-4-3-5-8-15)9-6-10-22(13-19)16(23)11-14-12-20-18(25)21(2)17(14)24/h3-5,7-8,12H,6,9-11,13H2,1-2H3,(H,20,25)
• InChIKey: WVRQAWLDBAZLRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2558119
• LogD (pH = 7.4): 1.2555175
• Log P: 1.2558157
• 摩尔折射率: 94.2118 cm^3
• 极化性: 36.20607 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.42
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3