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

• ChemBase编号: 527617
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3/c1-14-11-22(18(25)20-17(14)24)12-16(23)21-10-6-9-19(2,13-21)15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3,(H,20,24,25)
• InChIKey: BWFJXAJKNJGWFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6094587
• LogD (pH = 7.4): 1.6083986
• Log P: 1.6094722
• 摩尔折射率: 94.03 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: 2.31
• LOG S: -4.01
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3