N-(3,4-difluorophenyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase编号: 524434
• 分子式: C29H27F2N5O2
• 平均质量: 515.5537864
• 单一同位素质量: 515.21328157
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)Nc1cc(c(cc1)F)F)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C29H27F2N5O2/c30-25-9-8-23(18-26(25)31)34-28(37)20-38-27-10-7-21(29-32-11-4-12-33-29)17-22(27)19-35-13-15-36(16-14-35)24-5-2-1-3-6-24/h1-12,17-18H,13-16,19-20H2,(H,34,37)
• InChIKey: UFJWDXWHCNMBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-(3,4-difluorophenyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• 别名: N-(3,4-difluorophenyl)-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.467135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3225877
• LogD (pH = 7.4): 4.9407887
• Log P: 5.2658424
• 摩尔折射率: 154.4826 cm^3
• 极化性: 54.008797 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.63
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8