3-(2-ethyl-1H-imidazol-1-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one

• ChemBase编号: 777579
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H32N4O/c1-4-21-23-12-15-25(21)14-11-22(27)26-13-5-6-20(16-26)24-19-9-7-18(8-10-19)17(2)3/h7-10,12,15,17,20,24H,4-6,11,13-14,16H2,1-3H3
• InChIKey: XGIJCIGMZQAHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.148739
• LogD (pH = 7.4): 3.044179
• Log P: 3.2425306
• 摩尔折射率: 111.0615 cm^3
• 极化性: 42.142975 Å^3
• 极化表面积: 50.16 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: 3.96
• LOG S: -5.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5