1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 836253
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1F)CCCn1ccnc1C
• InChI: InChI=1S/C20H26FN3O2/c1-16-22-10-13-23(16)11-5-9-20(25)24-12-4-6-17(14-24)15-26-19-8-3-2-7-18(19)21/h2-3,7-8,10,13,17H,4-6,9,11-12,14-15H2,1H3
• InChIKey: DBTCZJJAYBNPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 3-[(2-fluorophenoxy)methyl]-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1297442
• LogD (pH = 7.4): 1.8975871
• Log P: 2.142654
• 摩尔折射率: 98.4246 cm^3
• 极化性: 37.745495 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7