2-{[(4-fluorophenyl)methyl](methyl)amino}-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 477675
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CN(CC(=O)N1CCN(CC1)Cc1ncccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O/c1-17-4-3-9-23-20(17)15-25-10-12-26(13-11-25)21(27)16-24(2)14-18-5-7-19(22)8-6-18/h3-9H,10-16H2,1-2H3
• InChIKey: QPEQNRDQYIINJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: (4-fluorobenzyl)methyl(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16783945
• LogD (pH = 7.4): 1.9493278
• Log P: 2.1245508
• 摩尔折射率: 105.5421 cm^3
• 极化性: 40.53988 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.52
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6