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

• ChemBase编号: 369301
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CN(CC(=O)N1CCN(CC1)Cc1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C20H25FN4O/c1-23(14-17-5-7-22-8-6-17)16-20(26)25-11-9-24(10-12-25)15-18-3-2-4-19(21)13-18/h2-8,13H,9-12,14-16H2,1H3
• InChIKey: IAZFKNFYDZWSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[4-(3-fluorobenzyl)piperazin-1-yl]-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49819455
• LogD (pH = 7.4): 1.390614
• Log P: 1.5296576
• 摩尔折射率: 101.0231 cm^3
• 极化性: 38.77432 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: 2.65
• LOG S: -2.77
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6