1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 449498
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(n(ccn1)CC)CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-2-25-11-9-23-17(25)13-24-10-3-4-15(12-24)18(26)14-5-7-16(8-6-14)19(20,21)22/h5-9,11,15H,2-4,10,12-13H2,1H3
• InChIKey: KMTNKIXVDVZGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.453487
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1471226
• LogD (pH = 7.4): 3.2255263
• Log P: 3.3109286
• 摩尔折射率: 94.5465 cm^3
• 极化性: 35.098267 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.06
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4