1-[(2,5-dimethylphenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 831776
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2c(ccc(c2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cc(C)ccc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C26H34N2O3/c1-19-6-7-20(2)21(16-19)18-27-14-10-22(11-15-27)31-25-17-23(30-3)8-9-24(25)26(29)28-12-4-5-13-28/h6-9,16-17,22H,4-5,10-15,18H2,1-3H3
• InChIKey: LUELCQUQADCYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2,5-dimethylphenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2,5-dimethylbenzyl)-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0556048
• LogD (pH = 7.4): 2.7326465
• Log P: 4.1398153
• 摩尔折射率: 125.5433 cm^3
• 极化性: 47.962498 Å^3
• 极化表面积: 42.01 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: 4.28
• LOG S: -4.64
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5