2-(4-chlorophenoxy)-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethan-1-one

• ChemBase编号: 319006
• 分子式: C26H30ClN3O3
• 平均质量: 467.9877
• 单一同位素质量: 467.19756952
• SMILES: C1(C2(C1)CCN(C(=O)COc1ccc(Cl)cc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H30ClN3O3/c27-20-6-8-22(9-7-20)33-19-24(31)29-12-10-26(11-13-29)18-23(26)25(32)30-16-14-28(15-17-30)21-4-2-1-3-5-21/h1-9,23H,10-19H2
• InChIKey: CXHNTZSIJPNUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenoxy)-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethanone
• 别名: 6-[(4-chlorophenoxy)acetyl]-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• Acid pKa: 16.586329
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1094646
• LogD (pH = 7.4): 3.1130662
• Log P: 3.1131122
• 摩尔折射率: 128.7938 cm^3
• 极化性: 49.621567 Å^3
• 极化表面积: 53.09 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: 2.13
• LOG S: -4.53
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5