6-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 449224
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(C(=O)N)cncc1N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C19H22N4O4/c1-26-15-6-5-12(8-16(15)27-2)18(24)13-4-3-7-23(11-13)17-10-21-9-14(22-17)19(20)25/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H2,20,25)
• InChIKey: ZWBXYPXLCCZFJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1747465
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.144807
• LogD (pH = 7.4): 1.1448083
• Log P: 1.1448076
• 摩尔折射率: 100.1641 cm^3
• 极化性: 37.57269 Å^3
• 极化表面积: 107.64 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.92
• 极化表面积: 107.64 Å^2
• 可自由旋转的化学键: 6