1-[(3-fluorophenyl)methyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 687419
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: n1(c(ncc1)C)CCC1N(Cc2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H24FN3/c1-15-20-9-12-21(15)11-8-18-7-2-3-10-22(18)14-16-5-4-6-17(19)13-16/h4-6,9,12-13,18H,2-3,7-8,10-11,14H2,1H3
• InChIKey: MFXMWXUWFCRIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-(3-fluorobenzyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7824577
• LogD (pH = 7.4): 1.4997734
• Log P: 3.057429
• 摩尔折射率: 87.8759 cm^3
• 极化性: 33.595436 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: 2.71
• LOG S: -2.71
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5