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

• ChemBase编号: 598121
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)C2=CCCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)C1=CCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30N2O4/c1-28-19-8-9-20(23(27)24-12-4-5-13-24)21(16-19)29-18-10-14-25(15-11-18)22(26)17-6-2-3-7-17/h6,8-9,16,18H,2-5,7,10-15H2,1H3
• InChIKey: JDODCJXGFIUEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(1-cyclopenten-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): 2.1347132
• LogD (pH = 7.4): 2.1347148
• Log P: 2.1347148
• 摩尔折射率: 112.5966 cm^3
• 极化性: 42.7703 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: 2.44
• LOG S: -4.39
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4