2-(4-methylpiperazine-1-carbonyl)-1-(2-propylpyridine-4-carbonyl)piperazine

• ChemBase编号: 757778
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(C(=O)N2CCN(CC2)C)CNCC1)C(=O)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCNCC1C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H29N5O2/c1-3-4-16-13-15(5-6-21-16)18(25)24-8-7-20-14-17(24)19(26)23-11-9-22(2)10-12-23/h5-6,13,17,20H,3-4,7-12,14H2,1-2H3
• InChIKey: UKVFSKSRFRCTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazine-1-carbonyl)-1-(2-propylpyridine-4-carbonyl)piperazine
• IUPAC传统名: 2-(4-methylpiperazine-1-carbonyl)-1-(2-propylpyridine-4-carbonyl)piperazine
• 别名: 2-[(4-methyl-1-piperazinyl)carbonyl]-1-(2-propylisonicotinoyl)piperazine

理论计算性质

Provided by Chembridge

• LOG S: -2.9
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.27

JChem

• 摩尔折射率: 100.8433 cm^3
• 极化性: 38.93783 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.815233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0194273
• LogD (pH = 7.4): -0.31335792
• Log P: -0.02841917