4,4,4-trifluoro-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 598747
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)6-3-16(26)24-10-1-2-15(13-24)17-23-9-11-25(17)12-14-4-7-22-8-5-14/h4-5,7-9,11,15H,1-3,6,10,12-13H2
• InChIKey: BRZZOSSYNABIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 4-({2-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9973516
• LogD (pH = 7.4): 1.8813299
• Log P: 1.913011
• 摩尔折射率: 90.6606 cm^3
• 极化性: 33.929764 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.38
• LOG S: -1.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6