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

• ChemBase编号: 605924
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H19N3O5/c1-24-13-4-2-3-5-14(13)25-11-6-8-20(9-7-11)16(22)12-10-18-17(23)19-15(12)21/h2-5,10-11H,6-9H2,1H3,(H2,18,19,21,23)
• InChIKey: SLGZXOFEBCSOIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13324276
• LogD (pH = 7.4): -0.14440206
• Log P: -0.13309845
• 摩尔折射率: 88.1066 cm^3
• 极化性: 33.958885 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.07
• 极化表面积: 104.49 Å^2
• 可自由旋转的化学键: 4