1-(3-{2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}propyl)piperidine-4-carboxamide

• ChemBase编号: 638891
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1(c2c(C(F)(F)F)cccc2)n(ccn1)CCCN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CCCn1ccnc1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c20-19(21,22)16-5-2-1-4-15(16)18-24-8-13-26(18)10-3-9-25-11-6-14(7-12-25)17(23)27/h1-2,4-5,8,13-14H,3,6-7,9-12H2,(H2,23,27)
• InChIKey: CTFGMIDKWOJGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}propyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3-{2-[2-(trifluoromethyl)phenyl]imidazol-1-yl}propyl)piperidine-4-carboxamide
• 别名: 1-(3-{2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}propyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.585054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.450681
• LogD (pH = 7.4): 0.14184497
• Log P: 2.3258429
• 摩尔折射率: 108.0734 cm^3
• 极化性: 36.916332 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.8
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6