2-(2,3-dimethylphenoxy)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 613993
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C2CN(C(=O)COc3c(c(ccc3)C)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C21H29N3O3/c1-16-6-4-8-19(17(16)2)27-15-20(25)24-10-5-7-18(14-24)21-22-9-11-23(21)12-13-26-3/h4,6,8-9,11,18H,5,7,10,12-15H2,1-3H3
• InChIKey: TWRLELQYIBWDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2,3-dimethylphenoxy)acetyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• Acid pKa: 16.579649
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9091105
• LogD (pH = 7.4): 2.539894
• Log P: 2.5677152
• 摩尔折射率: 105.2817 cm^3
• 极化性: 40.45221 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: 2.2
• LOG S: -3.79
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7