1-[(4-fluoro-3-methylphenyl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 748460
• 分子式: C19H26FN3
• 平均质量: 315.4282432
• 单一同位素质量: 315.21107607
• SMILES: c1(n(ccn1)C(C)C)C1CCN(Cc2cc(c(cc2)F)C)CC1
• Canonical SMILES: Fc1ccc(cc1C)CN1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H26FN3/c1-14(2)23-11-8-21-19(23)17-6-9-22(10-7-17)13-16-4-5-18(20)15(3)12-16/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3
• InChIKey: JRPXOLGKFCNUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-3-methylphenyl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(4-fluoro-3-methylphenyl)methyl]-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-(4-fluoro-3-methylbenzyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43371975
• LogD (pH = 7.4): 2.7341726
• Log P: 3.8421218
• 摩尔折射率: 93.1141 cm^3
• 极化性: 35.3604 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: 3.29
• LOG S: -3.3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4