5-{2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 679065
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCc1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3/c23-17(12-16-13-20-19(25)21-18(16)24)22-10-8-15(9-11-22)7-6-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H2,20,21,24,25)
• InChIKey: VXDFZCFQKPSGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-oxo-2-[4-(2-phenylethyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 极化性: 36.132896 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.673494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4652936
• LogD (pH = 7.4): 1.4630413
• Log P: 1.4653225
• 摩尔折射率: 94.196 cm^3

Provided by Chembridge

• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.07