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

• ChemBase编号: 792474
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)7-6-16(26)24-10-3-4-14(12-24)17-23-9-11-25(17)13-15-5-1-2-8-22-15/h1-2,5,8-9,11,14H,3-4,6-7,10,12-13H2
• InChIKey: OJVQRIVVROSKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 2-({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): 1.2543241
• LogD (pH = 7.4): 1.9671457
• Log P: 1.9944829
• 摩尔折射率: 90.1384 cm^3
• 极化性: 33.932087 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