2-(phenoxymethyl)-4-[3-(piperidin-1-yl)propoxy]-1-[3-(piperidin-4-yl)propyl]-1H-1,3-benzodiazole

• ChemBase编号: 176398
• 分子式: C30H42N4O2
• 平均质量: 490.68008
• 单一同位素质量: 490.3307766
• SMILES: c1ccc2c(c1OCCCN1CCCCC1)nc(n2CCCC1CCNCC1)COc1ccccc1
• Canonical SMILES: N1CCC(CC1)CCCn1c(COc2ccccc2)nc2c1cccc2OCCCN1CCCCC1
• InChI: InChI=1S/C30H42N4O2/c1-3-11-26(12-4-1)36-24-29-32-30-27(34(29)22-8-10-25-15-17-31-18-16-25)13-7-14-28(30)35-23-9-21-33-19-5-2-6-20-33/h1,3-4,7,11-14,25,31H,2,5-6,8-10,15-24H2
• InChIKey: PDPNQTMHONXQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxymethyl)-4-[3-(piperidin-1-yl)propoxy]-1-[3-(piperidin-4-yl)propyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(phenoxymethyl)-4-[3-(piperidin-1-yl)propoxy]-1-[3-(piperidin-4-yl)propyl]-1,3-benzodiazole
• 别名: 2-(Phenoxymethyl)-4-[3-(1-piperidinyl)propoxy]-1-[3-(4-piperidinyl)propyl]-1H-benzimidazole

登记号

• CAS号: 226416-58-6
• PubChem SID: 164232308
• PubChem CID: 44373216

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7575508
• LogD (pH = 7.4): 0.13562605
• Log P: 4.80999
• 摩尔折射率: 146.0111 cm^3
• 极化性: 58.467907 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P301350

A diaminoalkyl substituted benzimidazole as neuropeptide Y Y1 receptor antagonists.

参考文献

• Boublik, J., et al.: J. Med. Chem., 32, 597 (1989)
• Rudolf, K., et al.: Eur. J. Pharmacol., 271, R11 (1989)
• Zimmerman, D., et al.: Bioorg. Med. Chem. Lett., 8, 473 (1989)