(3-{2-[1-(4-ethylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 545903
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)c2ccc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C22H32N4O/c1-4-18-6-8-20(9-7-18)22(27)26-15-10-19(11-16-26)21-23-12-17-25(21)14-5-13-24(2)3/h6-9,12,17,19H,4-5,10-11,13-16H2,1-3H3
• InChIKey: OYQBVUFYEKPGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(4-ethylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(4-ethylbenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(4-ethylbenzoyl)-4-piperidinyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.291175
• LogD (pH = 7.4): 0.5342163
• Log P: 2.8058054
• 摩尔折射率: 111.5449 cm^3
• 极化性: 42.309723 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7