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

• ChemBase编号: 344003
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)C1CCC=CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H32N2O4/c1-29-20-9-10-21(24(28)25-13-5-6-14-25)22(17-20)30-19-11-15-26(16-12-19)23(27)18-7-3-2-4-8-18/h2-3,9-10,17-19H,4-8,11-16H2,1H3
• InChIKey: GGLZEGTYABZUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(3-cyclohexen-1-ylcarbonyl)-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): 2.366973
• LogD (pH = 7.4): 2.366974
• Log P: 2.366974
• 摩尔折射率: 117.4383 cm^3
• 极化性: 44.60872 Å^3
• 极化表面积: 59.08 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: 1.69
• LOG S: -4.19
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4