1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 424192
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H26FN3O/c1-16-22-10-14-23(16)11-2-3-20(25)24-12-8-18(9-13-24)15-17-4-6-19(21)7-5-17/h4-7,10,14,18H,2-3,8-9,11-13,15H2,1H3
• InChIKey: LBLYBWYPRBFJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 4-(4-fluorobenzyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6911334
• LogD (pH = 7.4): 2.4589763
• Log P: 2.7040431
• 摩尔折射率: 97.1078 cm^3
• 极化性: 36.974274 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6