1-[3-(dimethylamino)benzoyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 852807
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(C(=O)Nc2cnc(cc2)C)CNCC1)C(=O)c1cc(N(C)C)ccc1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)C1CNCCN1C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-7-8-16(12-22-14)23-19(26)18-13-21-9-10-25(18)20(27)15-5-4-6-17(11-15)24(2)3/h4-8,11-12,18,21H,9-10,13H2,1-3H3,(H,23,26)
• InChIKey: UHTYMYXKLUJBJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)benzoyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 1-[3-(dimethylamino)benzoyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 1-[3-(dimethylamino)benzoyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.213037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8105686
• LogD (pH = 7.4): 0.71336436
• Log P: 0.881293
• 摩尔折射率: 106.6556 cm^3
• 极化性: 39.649616 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.54
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4