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

• ChemBase编号: 584533
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CCc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCC(CC2)c2nccn2CC)ccc1OC
• InChI: InChI=1S/C21H29N3O3/c1-4-23-14-11-22-21(23)17-9-12-24(13-10-17)20(25)8-6-16-5-7-18(26-2)19(15-16)27-3/h5,7,11,14-15,17H,4,6,8-10,12-13H2,1-3H3
• InChIKey: GHLSUDARFCJUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(1-ethyl-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): 1.5529041
• LogD (pH = 7.4): 2.2046096
• Log P: 2.2354107
• 摩尔折射率: 105.3456 cm^3
• 极化性: 40.58752 Å^3
• 极化表面积: 56.59 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: 2.36
• LOG S: -3.92
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7