3-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 827867
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C25H30N6O2/c32-24(30-14-12-29(13-15-30)23-5-1-2-10-26-23)9-6-19-4-3-11-31(17-19)25(33)20-7-8-21-22(16-20)28-18-27-21/h1-2,5,7-8,10,16,18-19H,3-4,6,9,11-15,17H2,(H,27,28)
• InChIKey: GFHCDGDLMNAHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 5-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)carbonyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.748943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1351495
• LogD (pH = 7.4): 2.053835
• Log P: 2.0971653
• 摩尔折射率: 127.6421 cm^3
• 极化性: 49.163174 Å^3
• 极化表面积: 85.43 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: 1
• Log P: 0.55
• LOG S: -5.05
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5