N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide

• ChemBase编号: 779349
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(c[nH]c1)CN1CC(CCNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H28N4O/c1-16(2,3)15(21)18-7-6-13-5-4-8-20(10-13)11-14-9-17-12-19-14/h9,12-13H,4-8,10-11H2,1-3H3,(H,17,19)(H,18,21)
• InChIKey: DLWWWJQVHKZGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide
• 别名: N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 12.908216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6640235
• LogD (pH = 7.4): 0.94658524
• Log P: 1.6123747
• 摩尔折射率: 84.9803 cm^3
• 极化性: 33.085094 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.73
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6