4-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine

• ChemBase编号: 755890
• 分子式: C18H22F3N3
• 平均质量: 337.3825896
• 单一同位素质量: 337.17658238
• SMILES: c1(n(ccn1)C(C)C)C1CCN(Cc2cc(c(c(c2)F)F)F)CC1
• Canonical SMILES: Fc1c(F)cc(cc1F)CN1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C18H22F3N3/c1-12(2)24-8-5-22-18(24)14-3-6-23(7-4-14)11-13-9-15(19)17(21)16(20)10-13/h5,8-10,12,14H,3-4,6-7,11H2,1-2H3
• InChIKey: APMXPLKCPDXCBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine
• IUPAC传统名: 4-(1-isopropylimidazol-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]piperidine
• 别名: 4-(1-isopropyl-1H-imidazol-2-yl)-1-(3,4,5-trifluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3775538
• LogD (pH = 7.4): 3.3254805
• Log P: 3.6141043
• 摩尔折射率: 88.5057 cm^3
• 极化性: 32.990063 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.04
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4