2,6-dimethyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 362849
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H25N3O2/c1-14-17(19(25)22-15(2)21-14)12-18(24)23-11-7-10-20(3,13-23)16-8-5-4-6-9-16/h4-6,8-9H,7,10-13H2,1-3H3,(H,21,22,25)
• InChIKey: ZKXZXWQQHXLSCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.58032
• LogD (pH = 7.4): 1.5746067
• Log P: 1.5804194
• 摩尔折射率: 98.5146 cm^3
• 极化性: 37.55286 Å^3
• 极化表面积: 61.77 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: 3.0
• LOG S: -4.85
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3