6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 771548
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(C(=O)N)cncc1N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C20H24N4O3/c1-12-7-15(8-13(2)19(12)27-3)18(25)14-5-4-6-24(11-14)17-10-22-9-16(23-17)20(21)26/h7-10,14H,4-6,11H2,1-3H3,(H2,21,26)
• InChIKey: XDWXDBWSBHPKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.174859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.329321
• LogD (pH = 7.4): 2.3293223
• Log P: 2.3293216
• 摩尔折射率: 103.7833 cm^3
• 极化性: 38.55316 Å^3
• 极化表面积: 98.41 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: 1
• Log P: 3.21
• LOG S: -4.63
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 5