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

• ChemBase编号: 441320
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)6-1-16(26)24-10-4-15(5-11-24)17-23-9-12-25(17)13-14-2-7-22-8-3-14/h2-3,7-9,12,15H,1,4-6,10-11,13H2
• InChIKey: CHYDMOVYINRSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 4-({2-[1-(4,4,4-trifluorobutanoyl)-4-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): 0.8274248
• LogD (pH = 7.4): 1.7238163
• Log P: 1.7571034
• 摩尔折射率: 90.8146 cm^3
• 极化性: 33.929848 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: 1.34
• LOG S: -1.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6