4-phenyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]butan-1-one

• ChemBase编号: 832169
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: C1(C2(C1)CCN(C(=O)CCCc1ccccc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1)CCCc1ccccc1
• InChI: InChI=1S/C28H35N3O2/c32-26(13-7-10-23-8-3-1-4-9-23)30-16-14-28(15-17-30)22-25(28)27(33)31-20-18-29(19-21-31)24-11-5-2-6-12-24/h1-6,8-9,11-12,25H,7,10,13-22H2
• InChIKey: WTWRQODGLWRQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]butan-1-one
• IUPAC传统名: 4-phenyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]butan-1-one
• 别名: 6-(4-phenylbutanoyl)-1-[(4-phenyl-1-piperazinyl)carbonyl]-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): 3.7119935
• LogD (pH = 7.4): 3.715595
• Log P: 3.7156413
• 摩尔折射率: 131.9508 cm^3
• 极化性: 50.765343 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.57
• LOG S: -5.33
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6