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

• ChemBase编号: 351771
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)c2cnc(NCC(=O)NC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)9-16(24)15-5-4-8-23(12-15)19(26)14-6-7-17(21-10-14)22-11-18(25)20-3/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: ZQISKVLWQNULNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8990437
• LogD (pH = 7.4): 1.0047425
• Log P: 1.0062854
• 摩尔折射率: 101.6392 cm^3
• 极化性: 37.92372 Å^3
• 极化表面积: 91.4 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: 0.05
• LOG S: -3.18
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7