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

• ChemBase编号: 692133
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(c2ncc(C(=O)NCC3CN(CC(C)C)CC3)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C21H35N5O/c1-4-24-9-11-26(12-10-24)20-6-5-19(14-22-20)21(27)23-13-18-7-8-25(16-18)15-17(2)3/h5-6,14,17-18H,4,7-13,15-16H2,1-3H3,(H,23,27)
• InChIKey: QZVRDDJKJFXWPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.606862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5503538
• LogD (pH = 7.4): -0.86390084
• Log P: 2.0650167
• 摩尔折射率: 112.7305 cm^3
• 极化性: 42.62155 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 1.98
• LOG S: -3.51
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5