1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 412781
• 分子式: C17H24F3N3O
• 平均质量: 343.3871696
• 单一同位素质量: 343.18714706
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCC(F)(F)F
• InChI: InChI=1S/C17H24F3N3O/c18-17(19,20)7-4-15(24)22-9-5-14(6-10-22)16-21-8-11-23(16)12-13-2-1-3-13/h8,11,13-14H,1-7,9-10,12H2
• InChIKey: DUMUHXHFUSKPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7950965
• LogD (pH = 7.4): 2.4449313
• Log P: 2.4754488
• 摩尔折射率: 84.9019 cm^3
• 极化性: 31.884884 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.85
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6