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

• ChemBase编号: 668274
• 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)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O3/c23-17(12-15-13-20-19(25)21-18(15)24)22-11-5-4-8-16(22)10-9-14-6-2-1-3-7-14/h1-3,6-7,13,16H,4-5,8-12H2,(H2,20,21,24,25)
• InChIKey: XLQABCLCNKDQNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.672803
• LogD (pH = 7.4): 1.670551
• Log P: 1.6728321
• 摩尔折射率: 93.9892 cm^3
• 极化性: 36.20714 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.15
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5