N-(3-methyl-1-oxo-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-yl)acetamide

• ChemBase编号: 658090
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)C(NC(=O)C)C(C)C)CC1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCC(CC1)c1nccn1C(C)C)C(C)C
• InChI: InChI=1S/C18H30N4O2/c1-12(2)16(20-14(5)23)18(24)21-9-6-15(7-10-21)17-19-8-11-22(17)13(3)4/h8,11-13,15-16H,6-7,9-10H2,1-5H3,(H,20,23)
• InChIKey: KZQDDCSFQUJISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-oxo-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-yl)acetamide
• IUPAC传统名: N-{1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• 别名: N-(1-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylpropyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.636045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37046406
• LogD (pH = 7.4): 1.0103282
• Log P: 1.0393959
• 摩尔折射率: 93.8081 cm^3
• 极化性: 36.38077 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5