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

• ChemBase编号: 650707
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2cc(c(cc2)F)C)CC1
• Canonical SMILES: Fc1ccc(cc1C)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H24FN3/c1-14-11-17(3-4-18(14)19)12-21-8-5-16(6-9-21)13-22-10-7-20-15(22)2/h3-4,7,10-11,16H,5-6,8-9,12-13H2,1-2H3
• InChIKey: XDWLPUFTUGZILO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.68
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.68

JChem

• 摩尔折射率: 88.4895 cm^3
• 极化性: 33.519688 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.74466234
• LogD (pH = 7.4): 1.6786823
• Log P: 3.06952