6-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 467490
• 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(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)c1cncc(n1)C(=O)N)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)27-16-7-3-5-14(9-16)19(25)15-6-4-8-24(12-15)18-11-22-10-17(23-18)20(21)26/h3,5,7,9-11,13,15H,4,6,8,12H2,1-2H3,(H2,21,26)
• InChIKey: QGHVBPJZAMKIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(3-isopropoxybenzoyl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[3-(3-isopropoxybenzoyl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.174568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0758612
• LogD (pH = 7.4): 2.0758624
• Log P: 2.075862
• 摩尔折射率: 102.8683 cm^3
• 极化性: 38.70227 Å^3
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.67
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 6