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

• ChemBase编号: 420563
• 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(CC2CCCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1CCCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H36N2O3/c1-28-21-9-10-22(24(27)26-13-5-6-14-26)23(17-21)29-20-11-15-25(16-12-20)18-19-7-3-2-4-8-19/h9-10,17,19-20H,2-8,11-16,18H2,1H3
• InChIKey: APGGWEWJBRGQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(cyclohexylmethyl)-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): 0.095129974
• LogD (pH = 7.4): 1.3029172
• Log P: 3.5027826
• 摩尔折射率: 116.5933 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5