[2-(2-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine

• ChemBase编号: 542320
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)C1(CC1)c1ccccc1F)C
• InChI: InChI=1S/C22H29FN4O/c1-25(2)14-15-26-13-11-24-20(26)17-6-5-12-27(16-17)21(28)22(9-10-22)18-7-3-4-8-19(18)23/h3-4,7-8,11,13,17H,5-6,9-10,12,14-16H2,1-2H3
• InChIKey: SPLPMIHGYDCARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(2-{1-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}imidazol-1-yl)ethyl]dimethylamine
• 别名: 2-[2-(1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7828784
• LogD (pH = 7.4): 1.1725959
• Log P: 2.7019053
• 摩尔折射率: 108.4244 cm^3
• 极化性: 41.52453 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.81
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6