3-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 575563
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(c1ncc(nc1)O)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H24N4O4/c1-28-16-4-2-3-15(11-16)23-18(25)6-5-14-7-9-24(10-8-14)20(27)17-12-22-19(26)13-21-17/h2-4,11-14H,5-10H2,1H3,(H,22,26)(H,23,25)
• InChIKey: OPWFCBGBLNGCSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.696148
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4955201
• LogD (pH = 7.4): 1.4933891
• Log P: 1.4955473
• 摩尔折射率: 104.8369 cm^3
• 极化性: 39.346233 Å^3
• 极化表面积: 104.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.44
• 极化表面积: 104.65 Å^2