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

• ChemBase编号: 483349
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C1CC1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-19(9-6-15-4-2-1-3-5-15)16-10-12-25(13-11-16)22(28)18-14-23-20(17-7-8-17)24-21(18)27/h1-5,14,16-17,19,26H,6-13H2,(H,23,24,27)
• InChIKey: VQAPAZGQQPIZSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.94719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.794356
• LogD (pH = 7.4): 1.7837498
• Log P: 1.7944952
• 摩尔折射率: 106.6199 cm^3
• 极化性: 41.05978 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 0.94
• LOG S: -2.78
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6