5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 762766
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c23-16(7-6-13-4-2-1-3-5-13)14-8-10-22(11-9-14)18(25)15-12-20-19(26)21-17(15)24/h1-5,12,14,16,23H,6-11H2,(H2,20,21,24,26)
• InChIKey: ULUWISPJXVDAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.973792
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6683477
• LogD (pH = 7.4): 0.6571884
• Log P: 0.668492
• 摩尔折射率: 95.8403 cm^3
• 极化性: 36.778328 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.64
• LOG S: -2.35
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5