2-(methylamino)-2-phenyl-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 385035
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)C(c2ccccc2)NC)CC1
• Canonical SMILES: CNC(C(=O)N1CCC(CC1)c1nccn1C(C)C)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-15(2)24-14-11-22-19(24)17-9-12-23(13-10-17)20(25)18(21-3)16-7-5-4-6-8-16/h4-8,11,14-15,17-18,21H,9-10,12-13H2,1-3H3
• InChIKey: NKLZOLRAOIMQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-2-phenyl-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-(methylamino)-2-phenylethanone
• 别名: 2-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-N-methyl-2-oxo-1-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.17689
• LogD (pH = 7.4): 1.1849425
• Log P: 2.1332996
• 摩尔折射率: 100.0073 cm^3
• 极化性: 38.917885 Å^3
• 极化表面积: 50.16 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: 2.33
• LOG S: -3.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5