2-(3,4-dimethoxyphenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 828340
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)Cc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)24-11-9-22-21(24)17-6-5-10-23(14-17)20(25)13-16-7-8-18(26-3)19(12-16)27-4/h7-9,11-12,15,17H,5-6,10,13-14H2,1-4H3
• InChIKey: JJZYXPNHLVRURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3,4-dimethoxyphenyl)acetyl]-3-(1-isopropyl-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): 1.7082427
• LogD (pH = 7.4): 2.335914
• Log P: 2.3633244
• 摩尔折射率: 105.0094 cm^3
• 极化性: 40.586025 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6