1-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 521930
• 分子式: C16H20N6OS2
• 平均质量: 376.4996
• 单一同位素质量: 376.11400129
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(Cc2sc(nn2)OC)CCC1
• Canonical SMILES: COc1nnc(s1)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H20N6OS2/c1-23-16-20-19-14(25-16)9-21-5-2-3-12(7-21)15-17-4-6-22(15)8-13-10-24-11-18-13/h4,6,10-12H,2-3,5,7-9H2,1H3
• InChIKey: CZAINNOOEOGAME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28138745
• LogD (pH = 7.4): 1.2563651
• Log P: 1.4080521
• 摩尔折射率: 98.4286 cm^3
• 极化性: 37.164295 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.14
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 6