1-[(2,4-difluorophenyl)methyl]-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}azepan-2-one

• ChemBase编号: 347045
• 分子式: C26H31F2N3O
• 平均质量: 439.5406464
• 单一同位素质量: 439.24351907
• SMILES: N1(C(=O)CCC(N2CCN(CC2)C/C=C/c2ccccc2)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CCC1=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H31F2N3O/c27-23-9-8-22(25(28)19-23)20-31-14-12-24(10-11-26(31)32)30-17-15-29(16-18-30)13-4-7-21-5-2-1-3-6-21/h1-9,19,24H,10-18,20H2/b7-4+
• InChIKey: NFBSHVHZWGONJH-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}azepan-2-one
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}azepan-2-one
• 别名: 1-(2,4-difluorobenzyl)-5-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2-azepanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.85296774
• LogD (pH = 7.4): 2.5092897
• Log P: 3.9738235
• 摩尔折射率: 125.736 cm^3
• 极化性: 47.638084 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.58
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6