2-[4-(dimethylamino)phenyl]-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 633382
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(C(=O)Cc3ccc(N(C)C)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-23(2)19-8-6-17(7-9-19)15-20(26)25-11-4-5-18(16-25)21-22-10-12-24(21)13-14-27-3/h6-10,12,18H,4-5,11,13-16H2,1-3H3
• InChIKey: DEAXUDUGBSPOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2134376
• LogD (pH = 7.4): 1.9372071
• Log P: 1.9663523
• 摩尔折射率: 108.3877 cm^3
• 极化性: 41.061836 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7