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

• ChemBase编号: 515154
• 分子式: C19H22F3N3
• 平均质量: 349.3932896
• 单一同位素质量: 349.17658238
• SMILES: c1(n(CC2CC2)ccn1)C1CN(Cc2cc(c(c(c2)F)F)F)CCC1
• Canonical SMILES: Fc1c(F)cc(cc1F)CN1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H22F3N3/c20-16-8-14(9-17(21)18(16)22)10-24-6-1-2-15(12-24)19-23-5-7-25(19)11-13-3-4-13/h5,7-9,13,15H,1-4,6,10-12H2
• InChIKey: UJDIEOYWGLNBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine
• 别名: 3-[1-(cyclopropylmethyl)-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): 1.5347041
• LogD (pH = 7.4): 3.415252
• Log P: 3.7772062
• 摩尔折射率: 91.1263 cm^3
• 极化性: 34.106163 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.23
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5