N-(6-methylpyridin-3-yl)-1-(2-propylpyridine-4-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 858507
• 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(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCNCC1C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-4-16-11-15(7-8-22-16)20(27)25-10-9-21-13-18(25)19(26)24-17-6-5-14(2)23-12-17/h5-8,11-12,18,21H,3-4,9-10,13H2,1-2H3,(H,24,26)
• InChIKey: RRDQTXSDQCFNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)-1-(2-propylpyridine-4-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(6-methylpyridin-3-yl)-1-(2-propylpyridine-4-carbonyl)piperazine-2-carboxamide
• 别名: N-(6-methyl-3-pyridinyl)-1-(2-propylisonicotinoyl)-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): -0.86136556
• LogD (pH = 7.4): 0.66410273
• Log P: 0.8320514
• 摩尔折射率: 103.8895 cm^3
• 极化性: 39.38097 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 0.83
• LOG S: -2.59
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5