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

• ChemBase编号: 461015
• 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(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3/c1-13-5-3-6-15(9-13)16-7-4-8-21(11-16)17(23)12-22-10-14(2)18(24)20-19(22)25/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3,(H,20,24,25)
• InChIKey: CHODCSFCNZTFBF-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.7448791
• LogD (pH = 7.4): 1.7438191
• Log P: 1.7448927
• 摩尔折射率: 94.6731 cm^3
• 极化性: 36.130596 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: 2.23
• LOG S: -3.59
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3