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

• ChemBase编号: 346955
• 分子式: C26H33F2N3O
• 平均质量: 441.5565264
• 单一同位素质量: 441.25916913
• SMILES: N1(C(=O)CCC2CN(Cc3c(cc(cc3)F)F)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H33F2N3O/c27-24-10-9-23(25(28)17-24)20-30-12-4-7-22(19-30)8-11-26(32)31-15-13-29(14-16-31)18-21-5-2-1-3-6-21/h1-3,5-6,9-10,17,22H,4,7-8,11-16,18-20H2
• InChIKey: WOJDXEMQGPMJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2,4-difluorophenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2,4-difluorophenyl)methyl]piperidin-3-yl}propan-1-one
• 别名: 1-benzyl-4-{3-[1-(2,4-difluorobenzyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51618624
• LogD (pH = 7.4): 3.6173384
• Log P: 4.1962833
• 摩尔折射率: 124.7928 cm^3
• 极化性: 47.805668 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.41
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7