4-(1-ethyl-1H-imidazol-2-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidine

• ChemBase编号: 622002
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C23H31N3O2/c1-3-25-17-14-24-21(25)18-10-15-26(16-11-18)22(27)23(12-4-5-13-23)19-6-8-20(28-2)9-7-19/h6-9,14,17-18H,3-5,10-13,15-16H2,1-2H3
• InChIKey: KPEPXPOAABHWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7904186
• LogD (pH = 7.4): 3.4421244
• Log P: 3.4729252
• 摩尔折射率: 110.7567 cm^3
• 极化性: 42.85981 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5