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

• ChemBase编号: 454710
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(Cc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)15-5-1-3-13(9-15)10-24-7-2-4-14(11-24)17-23-6-8-25(17)12-16(22)26/h1,3,5-6,8-9,14H,2,4,7,10-12H2,(H2,22,26)
• InChIKey: HZWVJFAVXNQOBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.782149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8548896
• LogD (pH = 7.4): 1.2394874
• Log P: 2.117412
• 摩尔折射率: 92.4156 cm^3
• 极化性: 34.45734 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: 1.26
• LOG S: -2.95
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6