2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)acetamide

• ChemBase编号: 565760
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCC(=O)N)cc1
• Canonical SMILES: NC(=O)CNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c18-15(23)12-20-16-2-1-13(11-19-16)17(24)22-5-3-14(4-6-22)21-7-9-25-10-8-21/h1-2,11,14H,3-10,12H2,(H2,18,23)(H,19,20)
• InChIKey: WXBBDHIPEWJICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)acetamide
• IUPAC传统名: 2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)acetamide
• 别名: N~2~-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.020476
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3922582
• LogD (pH = 7.4): -1.703209
• Log P: -1.3998522
• 摩尔折射率: 95.7126 cm^3
• 极化性: 35.679604 Å^3
• 极化表面积: 100.79 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: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.15
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 5