2-[2-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 452320
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: n1(c(ncc1)C1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)15-3-1-2-13(10-15)11-24-7-4-14(5-8-24)17-23-6-9-25(17)12-16(22)26/h1-3,6,9-10,14H,4-5,7-8,11-12H2,(H2,22,26)
• InChIKey: AVHVPHDYMCGRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[3-(trifluoromethyl)benzyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.894784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9876205
• LogD (pH = 7.4): 1.2860051
• Log P: 1.9615047
• 摩尔折射率: 92.5696 cm^3
• 极化性: 34.45769 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.86
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6