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

• ChemBase编号: 520480
• 分子式: C14H21N3O5
• 平均质量: 311.33364
• 单一同位素质量: 311.14812079
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H21N3O5/c1-22-6-4-14(9-18)3-2-5-17(8-14)12(20)10-7-11(19)16-13(21)15-10/h7,18H,2-6,8-9H2,1H3,(H2,15,16,19,21)
• InChIKey: IXOVBPJPFJFWIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81384
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6238793
• LogD (pH = 7.4): -1.639912
• Log P: -1.6236697
• 摩尔折射率: 78.9575 cm^3
• 极化性: 29.903904 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.77
• LOG S: -1.27
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 5