1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(4-methoxyphenoxy)ethan-1-one

• ChemBase编号: 546140
• 分子式: C28H34FN3O4
• 平均质量: 495.5856632
• 单一同位素质量: 495.2533348
• SMILES: C1(C2(C1)CCN(C(=O)COc1ccc(cc1)OC)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C28H34FN3O4/c1-35-23-5-7-24(8-6-23)36-20-26(33)31-11-9-28(10-12-31)18-25(28)27(34)32-15-13-30(14-16-32)19-21-3-2-4-22(29)17-21/h2-8,17,25H,9-16,18-20H2,1H3
• InChIKey: GSYFHCIHRZOUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(4-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(4-methoxyphenoxy)ethanone
• 别名: 1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-[(4-methoxyphenoxy)acetyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• Acid pKa: 16.586327
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4939078
• LogD (pH = 7.4): 2.2967079
• Log P: 2.3274512
• 摩尔折射率: 134.7827 cm^3
• 极化性: 52.170258 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.5
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6