4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 452316
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nccn1C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O3/c1-24-14-9-23-21(24)16-25-12-7-17(8-13-25)29-20-15-18(28-2)5-6-19(20)22(27)26-10-3-4-11-26/h5-6,9,14-15,17H,3-4,7-8,10-13,16H2,1-2H3
• InChIKey: OEBCOCIXPCJQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07794534
• LogD (pH = 7.4): 1.1947067
• Log P: 1.2913449
• 摩尔折射率: 112.6394 cm^3
• 极化性: 43.01462 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.12
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5