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

• ChemBase编号: 574606
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H18N4O4/c21-14-7-13(18-16(23)19-14)15(22)20-6-2-4-12(9-20)24-10-11-3-1-5-17-8-11/h1,3,5,7-8,12H,2,4,6,9-10H2,(H2,18,19,21,23)
• InChIKey: KCANEEFMMLUVPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72222257
• LogD (pH = 7.4): -0.6789404
• Log P: -0.6618653
• 摩尔折射率: 85.6006 cm^3
• 极化性: 32.392662 Å^3
• 极化表面积: 100.63 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: -0.93
• LOG S: -0.83
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 4