N-[1-(2-ethyl-1H-imidazol-1-yl)propan-2-yl]-1-(4-methylbenzoyl)piperidin-4-amine

• ChemBase编号: 560503
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(ncc1)CC)CC(NC1CCN(C(=O)c2ccc(cc2)C)CC1)C
• Canonical SMILES: CCc1nccn1CC(NC1CCN(CC1)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H30N4O/c1-4-20-22-11-14-25(20)15-17(3)23-19-9-12-24(13-10-19)21(26)18-7-5-16(2)6-8-18/h5-8,11,14,17,19,23H,4,9-10,12-13,15H2,1-3H3
• InChIKey: VTKYKSGZIDWULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-ethyl-1H-imidazol-1-yl)propan-2-yl]-1-(4-methylbenzoyl)piperidin-4-amine
• IUPAC传统名: N-[1-(2-ethylimidazol-1-yl)propan-2-yl]-1-(4-methylbenzoyl)piperidin-4-amine
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)-1-methylethyl]-1-(4-methylbenzoyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5678455
• LogD (pH = 7.4): -0.14860243
• Log P: 2.5755203
• 摩尔折射率: 105.5543 cm^3
• 极化性: 40.389866 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.6
• LOG S: -3.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6