1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 453771
• 分子式: C18H19ClF3N3O
• 平均质量: 385.8111696
• 单一同位素质量: 385.11687458
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C18H19ClF3N3O/c1-2-24-10-7-23-16(24)12-5-8-25(9-6-12)17(26)14-11-13(18(20,21)22)3-4-15(14)19/h3-4,7,10-12H,2,5-6,8-9H2,1H3
• InChIKey: IRQCXQBMBUQWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-[2-chloro-5-(trifluoromethyl)benzoyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.925406
• LogD (pH = 7.4): 3.5771115
• Log P: 3.6079123
• 摩尔折射率: 94.5453 cm^3
• 极化性: 34.69918 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4