6-(piperazin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 834315
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCNCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H28N6O/c1-15(2)18-21-9-13-25(18)10-3-6-22-19(26)16-4-5-17(23-14-16)24-11-7-20-8-12-24/h4-5,9,13-15,20H,3,6-8,10-12H2,1-2H3,(H,22,26)
• InChIKey: FGVOKPMTSDMTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperazin-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(piperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-piperazin-1-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.610582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5963464
• LogD (pH = 7.4): -0.20712475
• Log P: 1.3299363
• 摩尔折射率: 103.8217 cm^3
• 极化性: 38.94757 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.51
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7