3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 675623
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c1(C(=O)C2CN(Cc3cc(C(F)(F)F)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-23-9-7-22-17(23)16(25)14-5-3-8-24(12-14)11-13-4-2-6-15(10-13)18(19,20)21/h2,4,6-7,9-10,14H,3,5,8,11-12H2,1H3
• InChIKey: KJIHJAQKLOXUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.794359
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6032348
• LogD (pH = 7.4): 3.0664022
• Log P: 3.2584991
• 摩尔折射率: 89.9481 cm^3
• 极化性: 33.284904 Å^3
• 极化表面积: 38.13 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: 2.36
• LOG S: -2.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5