3-[methyl({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl})amino]propanamide

• ChemBase编号: 353939
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2cnc(N(CCC(=O)N)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N(CCC(=O)N)C)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)11-17(25)16-5-4-9-24(13-16)20(27)15-6-7-19(22-12-15)23(3)10-8-18(21)26/h6-7,12,14,16H,4-5,8-11,13H2,1-3H3,(H2,21,26)
• InChIKey: ILNJLRSOPZDFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl})amino]propanamide
• IUPAC传统名: 3-[methyl({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl})amino]propanamide
• 别名: 3-[methyl(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.577225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5620295
• LogD (pH = 7.4): 1.6535761
• Log P: 1.6548879
• 摩尔折射率: 105.6767 cm^3
• 极化性: 39.7592 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 8