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

• ChemBase编号: 342536
• 分子式: C19H28F2N4O
• 平均质量: 366.4486264
• 单一同位素质量: 366.22311798
• SMILES: N1(C(=O)CN(C2CCNCC2)C)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H28F2N4O/c1-24(16-6-8-22-9-7-16)13-19(26)25-10-2-3-15(12-25)23-14-4-5-17(20)18(21)11-14/h4-5,11,15-16,22-23H,2-3,6-10,12-13H2,1H3
• InChIKey: ONEFOZNFNBSOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethanone
• 别名: N-(3,4-difluorophenyl)-1-{[methyl(4-piperidinyl)amino]acetyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3827403
• LogD (pH = 7.4): -1.7793589
• Log P: 0.9777879
• 摩尔折射率: 99.7715 cm^3
• 极化性: 37.564724 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5