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

• ChemBase编号: 833550
• 分子式: C19H28F2N4O
• 平均质量: 366.4486264
• 单一同位素质量: 366.22311798
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H28F2N4O/c1-2-23-8-10-24(11-9-23)14-19(26)25-7-3-4-16(13-25)22-15-5-6-17(20)18(21)12-15/h5-6,12,16,22H,2-4,7-11,13-14H2,1H3
• InChIKey: BGFOMDOLZOIVJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8386475
• LogD (pH = 7.4): 0.91871434
• Log P: 1.5379572
• 摩尔折射率: 100.4138 cm^3
• 极化性: 37.564724 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.44
• LOG S: -2.05
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4