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

• ChemBase编号: 610228
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H19N3O4/c1-11-3-2-4-13(9-11)24-12-5-7-20(8-6-12)16(22)14-10-15(21)19-17(23)18-14/h2-4,9-10,12H,5-8H2,1H3,(H2,18,19,21,23)
• InChIKey: TXRYPRJSXZIYON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5781687
• LogD (pH = 7.4): 0.56213754
• Log P: 0.5783776
• 摩尔折射率: 87.9156 cm^3
• 极化性: 33.167427 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