N-{1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl}acetamide

• ChemBase编号: 472983
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCC)CC1)C(NC(=O)C)C(C)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C19H32N4O2/c1-5-6-10-22-13-9-20-18(22)16-7-11-23(12-8-16)19(25)17(14(2)3)21-15(4)24/h9,13-14,16-17H,5-8,10-12H2,1-4H3,(H,21,24)
• InChIKey: MRUOLJWWSFWONV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7336855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9084788
• LogD (pH = 7.4): 1.5592507
• Log P: 1.5899119
• 摩尔折射率: 98.5143 cm^3
• 极化性: 38.219463 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7