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

• ChemBase编号: 525165
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-13-20-12-16(18(24)21-13)19(25)22-9-7-15(8-10-22)17(23)11-14-5-3-2-4-6-14/h2-6,12,15,17,23H,7-11H2,1H3,(H,20,21,24)
• InChIKey: HWLJLKHJTDIYJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[4-(1-hydroxy-2-phenylethyl)-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): 0.5700088
• LogD (pH = 7.4): 0.56082994
• Log P: 0.5701304
• 摩尔折射率: 94.6197 cm^3
• 极化性: 36.266804 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.05
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4