1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 688650
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)Oc1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C20H24FN3O2/c1-23(14-16-5-9-22-10-6-16)15-20(25)24-11-7-18(8-12-24)26-19-4-2-3-17(21)13-19/h2-6,9-10,13,18H,7-8,11-12,14-15H2,1H3
• InChIKey: GSLHTSVGLAPKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[4-(3-fluorophenoxy)-1-piperidinyl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23876679
• LogD (pH = 7.4): 1.5013112
• Log P: 1.6102761
• 摩尔折射率: 98.3446 cm^3
• 极化性: 37.937283 Å^3
• 极化表面积: 45.67 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: 2.6
• LOG S: -2.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6