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

• ChemBase编号: 595971
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C1CCCCCC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1CCCCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H36N2O3/c1-28-21-10-11-22(24(27)26-14-6-7-15-26)23(18-21)29-20-12-16-25(17-13-20)19-8-4-2-3-5-9-19/h10-11,18-20H,2-9,12-17H2,1H3
• InChIKey: PDLAUVBOGYMLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-cycloheptyl-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-cycloheptyl-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): 0.18848518
• LogD (pH = 7.4): 1.2177981
• Log P: 3.6323385
• 摩尔折射率: 116.4635 cm^3
• 极化性: 45.159206 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.2
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4