N,N-dimethyl-2-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)acetamide

• ChemBase编号: 483647
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)c2cnc(NCC(=O)N(C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCC(=O)N(C)C)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)10-17(25)16-6-5-9-24(13-16)20(27)15-7-8-18(21-11-15)22-12-19(26)23(3)4/h7-8,11,14,16H,5-6,9-10,12-13H2,1-4H3,(H,21,22)
• InChIKey: NUYWNUCTPDBWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)acetamide
• IUPAC传统名: N,N-dimethyl-2-({5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}amino)acetamide
• 别名: N~1~,N~1~-dimethyl-N~2~-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 16.053833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1227374
• LogD (pH = 7.4): 1.228419
• Log P: 1.2299615
• 摩尔折射率: 106.5359 cm^3
• 极化性: 39.759457 Å^3
• 极化表面积: 82.61 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: 0.36
• LOG S: -2.24
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7