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

• ChemBase编号: 551027
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(=O)c1cccc(c1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N2O/c1-14(25)16-5-2-4-15(10-16)12-24-9-3-6-18(13-24)23-17-7-8-19(21)20(22)11-17/h2,4-5,7-8,10-11,18,23H,3,6,9,12-13H2,1H3
• InChIKey: BGKPRPDSCVBWBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4623181
• LogD (pH = 7.4): 3.1175106
• Log P: 3.4977574
• 摩尔折射率: 96.9303 cm^3
• 极化性: 35.955067 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.4
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5