4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[4-(propan-2-yl)phenyl]methyl}piperidine

• ChemBase编号: 773007
• 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(Cc2ccc(cc2)C(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(cc1)C(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C27H36N2O3/c1-20(2)22-8-6-21(7-9-22)19-28-16-12-23(13-17-28)32-26-18-24(31-3)10-11-25(26)27(30)29-14-4-5-15-29/h6-11,18,20,23H,4-5,12-17,19H2,1-3H3
• InChIKey: CPESJBJMIGXTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[4-(propan-2-yl)phenyl]methyl}piperidine
• IUPAC传统名: 1-[(4-isopropylphenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(4-isopropylbenzyl)-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): 1.523483
• LogD (pH = 7.4): 3.2823281
• Log P: 4.3579817
• 摩尔折射率: 129.6517 cm^3
• 极化性: 49.88248 Å^3
• 极化表面积: 42.01 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: 4.76
• LOG S: -5.17
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5