2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 591662
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)(N1CCCC1)C1CCN(C(=O)CN(Cc2c(F)cccc2)C)CC1
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28FN3O2/c1-22(14-17-6-2-3-7-18(17)21)15-19(25)23-12-8-16(9-13-23)20(26)24-10-4-5-11-24/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: WQXCTNMVAURAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: (2-fluorobenzyl)methyl{2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42988035
• LogD (pH = 7.4): 1.2616866
• Log P: 1.295055
• 摩尔折射率: 100.0558 cm^3
• 极化性: 38.26284 Å^3
• 极化表面积: 43.86 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: 2.29
• LOG S: -3.79
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5