1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 737294
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O/c17-16(18,19)6-5-14(23)21-8-1-2-13(11-21)15-20-7-9-22(15)10-12-3-4-12/h7,9,12-13H,1-6,8,10-11H2
• InChIKey: FTYVYYUKGRBSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• 别名: 3-[1-(cyclopropylmethyl)-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): 1.5201482
• LogD (pH = 7.4): 2.1580038
• Log P: 2.1867876
• 摩尔折射率: 80.1469 cm^3
• 极化性: 30.069862 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: 2.0
• LOG S: -3.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6