2-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 516163
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: C1(C2(C1)CCN(Cc1nc3c([nH]1)cccc3)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1nc2c([nH]1)cccc2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H31N5O/c32-25(31-16-14-30(15-17-31)20-6-2-1-3-7-20)21-18-26(21)10-12-29(13-11-26)19-24-27-22-8-4-5-9-23(22)28-24/h1-9,21H,10-19H2,(H,27,28)
• InChIKey: RKDAELYGSVPCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-({1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0707271
• LogD (pH = 7.4): 2.6042137
• Log P: 2.8491676
• 摩尔折射率: 126.6058 cm^3
• 极化性: 49.893936 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4