6-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 712544
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H19N3O4/c1-24-12-6-4-5-11(9-12)14-7-2-3-8-20(14)16(22)13-10-15(21)19-17(23)18-13/h4-6,9-10,14H,2-3,7-8H2,1H3,(H2,18,19,21,23)
• InChIKey: HMOCMDVHHXNCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(3-methoxyphenyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.812672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8894706
• LogD (pH = 7.4): 0.87339514
• Log P: 0.8896801
• 摩尔折射率: 87.7782 cm^3
• 极化性: 33.236717 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: 0.94
• LOG S: -2.4
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 3