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

• ChemBase编号: 634568
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3cc(c(cc3C)OC)C)CC2)cc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H34N2O3/c1-19-17-25(30-3)20(2)16-22(19)18-27-14-10-24(11-15-27)31-23-8-6-21(7-9-23)26(29)28-12-4-5-13-28/h6-9,16-17,24H,4-5,10-15,18H2,1-3H3
• InChIKey: SXQJGQOVUKFBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(4-methoxy-2,5-dimethylbenzyl)-4-[4-(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): 1.2467898
• LogD (pH = 7.4): 2.9941852
• Log P: 4.1398153
• 摩尔折射率: 125.5433 cm^3
• 极化性: 47.960747 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: 4.17
• LOG S: -4.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5