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

• ChemBase编号: 468843
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C17H19N3O4/c1-11-4-2-3-5-14(11)24-12-6-8-20(9-7-12)16(22)13-10-18-17(23)19-15(13)21/h2-5,10,12H,6-9H2,1H3,(H2,18,19,21,23)
• InChIKey: LLPUDCXQERTSEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5378499
• LogD (pH = 7.4): 0.5266906
• Log P: 0.5379942
• 摩尔折射率: 86.6846 cm^3
• 极化性: 33.168236 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.5
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 3