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

• ChemBase编号: 598782
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: c1(n(ccn1)C)CN1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H24FN3/c1-21-11-9-20-18(21)14-22-10-3-5-16(13-22)8-7-15-4-2-6-17(19)12-15/h2,4,6,9,11-12,16H,3,5,7-8,10,13-14H2,1H3
• InChIKey: NQZNHFBGCMVZGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2570282
• LogD (pH = 7.4): 2.8964436
• Log P: 3.4739974
• 摩尔折射率: 87.9062 cm^3
• 极化性: 33.597485 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.06
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5