1-[2-(4-fluorophenyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 468448
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CN(CC(=O)N1CCCCC1c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C20H24FN3O/c1-23(14-16-9-11-22-12-10-16)15-20(25)24-13-3-2-4-19(24)17-5-7-18(21)8-6-17/h5-12,19H,2-4,13-15H2,1H3
• InChIKey: XXGDOSJWPJBURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[2-(4-fluorophenyl)-1-piperidinyl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2220379
• LogD (pH = 7.4): 2.4839106
• Log P: 2.5926712
• 摩尔折射率: 96.7852 cm^3
• 极化性: 37.246048 Å^3
• 极化表面积: 36.44 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: 2.98
• LOG S: -2.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5