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

• ChemBase编号: 565147
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)OC)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCCC(C1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C22H32N4O2/c1-17-15-18(8-9-20(17)28-4)22(27)26-12-5-7-19(16-26)21-23-10-14-25(21)13-6-11-24(2)3/h8-10,14-15,19H,5-7,11-13,16H2,1-4H3
• InChIKey: KENGRWNLFNSEFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7238036
• LogD (pH = 7.4): 0.08962401
• Log P: 2.359473
• 摩尔折射率: 113.2531 cm^3
• 极化性: 42.981163 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.69
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7