4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 832986
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(onc1C)CC1CCN(Cc2sc(nc2)c2ccccc2)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-14-21-18(24-22-14)11-15-7-9-23(10-8-15)13-17-12-20-19(25-17)16-5-3-2-4-6-16/h2-6,12,15H,7-11,13H2,1H3
• InChIKey: QSVBNGZQCFQUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95131
• LogD (pH = 7.4): 2.743048
• Log P: 3.6642895
• 摩尔折射率: 110.7473 cm^3
• 极化性: 38.450954 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.42
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5