1-(4-benzylpiperazine-1-carbonyl)-6-[(2,6-difluorophenyl)methyl]-6-azaspiro[2.5]octane

• ChemBase编号: 384210
• 分子式: C26H31F2N3O
• 平均质量: 439.5406464
• 单一同位素质量: 439.24351907
• SMILES: C1(C2(C1)CCN(Cc1c(F)cccc1F)CC2)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Fc1cccc(c1CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1ccccc1)F
• InChI: InChI=1S/C26H31F2N3O/c27-23-7-4-8-24(28)21(23)19-29-11-9-26(10-12-29)17-22(26)25(32)31-15-13-30(14-16-31)18-20-5-2-1-3-6-20/h1-8,22H,9-19H2
• InChIKey: BLOBIDJPPGVDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazine-1-carbonyl)-6-[(2,6-difluorophenyl)methyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-benzylpiperazine-1-carbonyl)-6-[(2,6-difluorophenyl)methyl]-6-azaspiro[2.5]octane
• 别名: 1-[(4-benzyl-1-piperazinyl)carbonyl]-6-(2,6-difluorobenzyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37606364
• LogD (pH = 7.4): 3.243297
• Log P: 3.6084995
• 摩尔折射率: 122.9152 cm^3
• 极化性: 47.08061 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.51
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5