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

• ChemBase编号: 428814
• 分子式: C26H33F2N3O
• 平均质量: 441.5565264
• 单一同位素质量: 441.25916913
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c(cc3)F)F)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H33F2N3O/c27-24-10-8-23(17-25(24)28)20-30-12-4-7-22(19-30)9-11-26(32)31-15-13-29(14-16-31)18-21-5-2-1-3-6-21/h1-3,5-6,8,10,17,22H,4,7,9,11-16,18-20H2
• InChIKey: GXVPDWJKFZMJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}propan-1-one
• 别名: 1-benzyl-4-{3-[1-(3,4-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): 0.35452342
• LogD (pH = 7.4): 3.507109
• Log P: 4.1962833
• 摩尔折射率: 124.7928 cm^3
• 极化性: 47.803627 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: 4.68
• LOG S: -3.48
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7