1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(pyridin-3-yl)piperazine

• ChemBase编号: 654693
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCN(CC1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-27-20-8-6-18(7-9-20)22(10-2-3-11-22)21(26)25-15-13-24(14-16-25)19-5-4-12-23-17-19/h4-9,12,17H,2-3,10-11,13-16H2,1H3
• InChIKey: NCYNDFAKILZELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(pyridin-3-yl)piperazine
• 别名: 1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8509357
• LogD (pH = 7.4): 3.1329947
• Log P: 3.1387117
• 摩尔折射率: 106.3114 cm^3
• 极化性: 40.844303 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.33
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4