5-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 624180
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N3O4/c22-15(9-14-10-19-18(25)20-17(14)24)21-8-4-7-13(11-21)16(23)12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2,(H2,19,20,24,25)
• InChIKey: VAOZZOWCRFWERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28822422
• LogD (pH = 7.4): 0.28597197
• Log P: 0.28825307
• 摩尔折射率: 90.2534 cm^3
• 极化性: 34.4572 Å^3
• 极化表面积: 95.58 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: 1.3
• LOG S: -2.8
• 极化表面积: 103.1 Å^2
• 可自由旋转的化学键: 4