3-{[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 570439
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: C(=O)(c1ncc(nc1)O)N1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C20H24N4O5/c1-28-10-7-21-19(26)14-3-2-4-16(11-14)29-15-5-8-24(9-6-15)20(27)17-12-23-18(25)13-22-17/h2-4,11-13,15H,5-10H2,1H3,(H,21,26)(H,23,25)
• InChIKey: KUHLFXJLDKKZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-{[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• 别名: 3-({1-[(5-hydroxypyrazin-2-yl)carbonyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.696047
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.1921606
• LogD (pH = 7.4): 0.1900292
• Log P: 0.19218798
• 摩尔折射率: 105.5412 cm^3
• 极化性: 39.875675 Å^3
• 极化表面积: 113.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.65
• 极化表面积: 113.88 Å^2
• 可自由旋转的化学键: 7