ethyl 4-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]piperidine-1-carboxylate

• ChemBase编号: 738040
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: C1(C2(C1)CCN(C1CCN(C(=O)OCC)CC1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H38N4O3/c1-2-33-25(32)30-12-8-22(9-13-30)27-14-10-26(11-15-27)20-23(26)24(31)29-18-16-28(17-19-29)21-6-4-3-5-7-21/h3-7,22-23H,2,8-20H2,1H3
• InChIKey: AVMUTMPRQAIOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]piperidine-1-carboxylate
• 别名: ethyl 4-{1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2702695
• LogD (pH = 7.4): 0.26051956
• Log P: 1.9950693
• 摩尔折射率: 129.8502 cm^3
• 极化性: 50.024693 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -4.28
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3