N-cyclopropyl-2-(4-{[(6-methylpyridin-3-yl)carbamoyl]amino}piperidin-1-yl)acetamide

• ChemBase编号: 344450
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C(=O)(Nc1cnc(cc1)C)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(Nc1ccc(nc1)C)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C17H25N5O2/c1-12-2-3-15(10-18-12)21-17(24)20-14-6-8-22(9-7-14)11-16(23)19-13-4-5-13/h2-3,10,13-14H,4-9,11H2,1H3,(H,19,23)(H2,20,21,24)
• InChIKey: NZDSUNQUFCHLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-{[(6-methylpyridin-3-yl)carbamoyl]amino}piperidin-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-{[(6-methylpyridin-3-yl)carbamoyl]amino}piperidin-1-yl)acetamide
• 别名: N-cyclopropyl-2-[4-({[(6-methylpyridin-3-yl)amino]carbonyl}amino)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.4369545
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.362986
• LogD (pH = 7.4): -0.7958458
• Log P: -0.59812814
• 摩尔折射率: 92.3948 cm^3
• 极化性: 35.08125 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.43
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5