2-methyl-5-{2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 474048
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-15-22-13-18(21(27)23-15)12-20(26)24-11-5-8-17(14-24)19(25)10-9-16-6-3-2-4-7-16/h2-4,6-7,13,17H,5,8-12,14H2,1H3,(H,22,23,27)
• InChIKey: BAKKUXYXIHWDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{2-oxo-2-[3-(3-phenylpropanoyl)-1-piperidinyl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4886506
• LogD (pH = 7.4): 1.4831759
• Log P: 1.4887551
• 摩尔折射率: 102.6907 cm^3
• 极化性: 39.47511 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.99
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 6