1-(2,3-dimethoxybenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 537906
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H23N3O3/c1-20-11-9-19-17(20)13-6-5-10-21(12-13)18(22)14-7-4-8-15(23-2)16(14)24-3/h4,7-9,11,13H,5-6,10,12H2,1-3H3
• InChIKey: WSECOKSZYXONBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxybenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2,3-dimethoxybenzoyl)-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(2,3-dimethoxybenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92739415
• LogD (pH = 7.4): 1.5789917
• Log P: 1.6097761
• 摩尔折射率: 91.7906 cm^3
• 极化性: 34.860382 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.77
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4