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

• ChemBase编号: 537661
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C18H22FN3O2/c1-13-20-7-9-21(13)11-14-4-3-8-22(12-14)18(23)15-5-6-17(24-2)16(19)10-15/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3
• InChIKey: CWHGJMJUGNKMPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.783962
• LogD (pH = 7.4): 1.552413
• Log P: 1.7965796
• 摩尔折射率: 90.1418 cm^3
• 极化性: 33.862473 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4