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

• ChemBase编号: 587299
• 分子式: C16H19F3N4OS
• 平均质量: 372.4084696
• 单一同位素质量: 372.12316691
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CCC(F)(F)F
• InChI: InChI=1S/C16H19F3N4OS/c17-16(18,19)4-1-14(24)22-6-2-12(3-7-22)15-20-5-8-23(15)9-13-10-25-11-21-13/h5,8,10-12H,1-4,6-7,9H2
• InChIKey: QQNXIHCGVLAXIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0599812
• LogD (pH = 7.4): 1.6876476
• Log P: 1.7150406
• 摩尔折射率: 87.6577 cm^3
• 极化性: 32.74438 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: 1.05
• LOG S: -2.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6