1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 851880
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CC(c2n(ccn2)C)CCC1)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C22H29N3O2/c1-24-15-13-23-20(24)17-6-5-14-25(16-17)21(26)22(11-3-4-12-22)18-7-9-19(27-2)10-8-18/h7-10,13,15,17H,3-6,11-12,14,16H2,1-2H3
• InChIKey: LECKIECDOHLAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5896404
• LogD (pH = 7.4): 3.24124
• Log P: 3.2720249
• 摩尔折射率: 105.8541 cm^3
• 极化性: 41.01784 Å^3
• 极化表面积: 47.36 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: 2.95
• LOG S: -4.4
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4