4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(5-methylhex-5-en-2-yl)piperidine

• ChemBase编号: 682066
• 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)C(CCC(=C)C)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(CCC(=C)C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H36N2O3/c1-18(2)7-8-19(3)25-15-11-20(12-16-25)29-23-17-21(28-4)9-10-22(23)24(27)26-13-5-6-14-26/h9-10,17,19-20H,1,5-8,11-16H2,2-4H3
• InChIKey: OOVWJOARSLTKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(5-methylhex-5-en-2-yl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(5-methylhex-5-en-2-yl)piperidine
• 别名: 1-(1,4-dimethyl-4-penten-1-yl)-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): 0.13385394
• LogD (pH = 7.4): 1.4370161
• Log P: 3.5129154
• 摩尔折射率: 118.0678 cm^3
• 极化性: 45.648434 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: 3.72
• LOG S: -3.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7