4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(3-phenylbutyl)piperidine

• ChemBase编号: 782802
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CCC(c2ccccc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCC(c1ccccc1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C27H36N2O3/c1-21(22-8-4-3-5-9-22)12-17-28-18-13-23(14-19-28)32-26-20-24(31-2)10-11-25(26)27(30)29-15-6-7-16-29/h3-5,8-11,20-21,23H,6-7,12-19H2,1-2H3
• InChIKey: LSKNLYPYSNYYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(3-phenylbutyl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(3-phenylbutyl)piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-(3-phenylbutyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8619285
• LogD (pH = 7.4): 2.376529
• Log P: 4.133221
• 摩尔折射率: 129.3655 cm^3
• 极化性: 49.88721 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.15
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7