3-[2-(3-fluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine

• ChemBase编号: 405302
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: n1c(c[nH]c1)CN1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H22FN3/c18-16-5-1-3-14(9-16)6-7-15-4-2-8-21(11-15)12-17-10-19-13-20-17/h1,3,5,9-10,13,15H,2,4,6-8,11-12H2,(H,19,20)
• InChIKey: WRBGXZILUDVGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine
• IUPAC传统名: 3-[2-(3-fluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine
• 别名: 3-[2-(3-fluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine

理论计算性质

JChem

• LogD (pH = 7.4): 2.4127636
• Log P: 3.2586267
• 摩尔折射率: 83.1603 cm^3
• 极化性: 31.836044 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.908651
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7793111

Provided by Chembridge

• Log P: 3.61
• LOG S: -3.46
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1