6-(4-methyl-3-oxopiperazin-1-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 337134
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(c2ncc(C(=O)NCC3CN(CC(C)C)CC3)cc2)CC(=O)N(CC1)C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCN(C(=O)C1)C)C
• InChI: InChI=1S/C20H31N5O2/c1-15(2)12-24-7-6-16(13-24)10-22-20(27)17-4-5-18(21-11-17)25-9-8-23(3)19(26)14-25/h4-5,11,15-16H,6-10,12-14H2,1-3H3,(H,22,27)
• InChIKey: LEKOHFLFJIPYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methyl-3-oxopiperazin-1-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(4-methyl-3-oxopiperazin-1-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6-(4-methyl-3-oxopiperazin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.59211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.706785
• LogD (pH = 7.4): -1.6597366
• Log P: 0.8079571
• 摩尔折射率: 107.663 cm^3
• 极化性: 40.47021 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.78
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6