2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 545511
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)CN(Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C20H27FN4O/c1-23(14-17-6-2-3-8-19(17)21)15-20(26)25-11-5-4-7-18(25)9-12-24-13-10-22-16-24/h2-3,6,8,10,13,16,18H,4-5,7,9,11-12,14-15H2,1H3
• InChIKey: ZOTXKBKIKQFDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: (2-fluorobenzyl)(2-{2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6551334
• LogD (pH = 7.4): 1.9507663
• Log P: 2.0527573
• 摩尔折射率: 101.1354 cm^3
• 极化性: 38.65194 Å^3
• 极化表面积: 41.37 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: 2.68
• LOG S: -4.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7