1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 638507
• 分子式: C22H27F2N3O
• 平均质量: 387.4660864
• 单一同位素质量: 387.21221894
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F)Cc1ccncc1
• InChI: InChI=1S/C22H27F2N3O/c1-26(14-19-8-10-25-11-9-19)16-22(28)27-12-2-3-18(15-27)5-4-17-6-7-20(23)21(24)13-17/h6-11,13,18H,2-5,12,14-16H2,1H3
• InChIKey: FXYVWOSOHZQGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (2-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9675436
• LogD (pH = 7.4): 3.2300835
• Log P: 3.3390472
• 摩尔折射率: 106.4874 cm^3
• 极化性: 40.527447 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7