5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 857693
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-14-21-13-17(19(25)22-14)20(26)23-11-9-16(10-12-23)18(24)8-7-15-5-3-2-4-6-15/h2-6,13,16,18,24H,7-12H2,1H3,(H,21,22,25)
• InChIKey: CNDDPQTYVNWRLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0145776
• LogD (pH = 7.4): 1.0053986
• Log P: 1.0146991
• 摩尔折射率: 99.2207 cm^3
• 极化性: 38.106487 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.29
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5