1-(4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}benzoyl)piperidin-3-ol

• ChemBase编号: 651817
• 分子式: C27H38N6O2
• 平均质量: 478.62962
• 单一同位素质量: 478.30562449
• SMILES: c1(N2CCN(C3CCN(c4ccc(C(=O)N5CC(O)CCC5)cc4)CC3)CC2)nc(cnc1C)C
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C27H38N6O2/c1-20-18-28-21(2)26(29-20)32-16-14-31(15-17-32)24-9-12-30(13-10-24)23-7-5-22(6-8-23)27(35)33-11-3-4-25(34)19-33/h5-8,18,24-25,34H,3-4,9-17,19H2,1-2H3
• InChIKey: GPOAAXJVSYFCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}benzoyl)piperidin-3-ol
• IUPAC传统名: 1-(4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}benzoyl)piperidin-3-ol
• 别名: 1-(4-{4-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-1-piperidinyl}benzoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866879
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0444438
• LogD (pH = 7.4): 0.7085732
• Log P: 1.3416436
• 摩尔折射率: 140.0443 cm^3
• 极化性: 52.51484 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.73
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4