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

• ChemBase编号: 371560
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: n1c(c[nH]c1CCCC)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-2-3-9-19-25-12-18(26-19)14-27-10-5-7-16(13-27)20(28)15-6-4-8-17(11-15)21(22,23)24/h4,6,8,11-12,16H,2-3,5,7,9-10,13-14H2,1H3,(H,25,26)
• InChIKey: FYGLDLMVLJEJLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9531972
• LogD (pH = 7.4): 4.2723155
• Log P: 4.451488
• 摩尔折射率: 103.3216 cm^3
• 极化性: 38.753376 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.51
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5