3-(3-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 464207
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(n(cnc1)C)CN1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)Cc1cncn1C
• InChI: InChI=1S/C17H22FN3O/c1-20-13-19-9-16(20)11-21-7-3-4-14(10-21)12-22-17-6-2-5-15(18)8-17/h2,5-6,8-9,13-14H,3-4,7,10-12H2,1H3
• InChIKey: MAAXAAGPZRDQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-1-[(3-methylimidazol-4-yl)methyl]piperidine
• 别名: 3-[(3-fluorophenoxy)methyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.014001365
• LogD (pH = 7.4): 1.5636116
• Log P: 2.2369204
• 摩尔折射率: 85.2495 cm^3
• 极化性: 32.51543 Å^3
• 极化表面积: 30.29 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: 1.96
• LOG S: -2.08
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5