2-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 745288
• 分子式: C15H18N8OS
• 平均质量: 358.42142
• 单一同位素质量: 358.13242824
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)Cn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)Cn1cnnn1
• InChI: InChI=1S/C15H18N8OS/c24-14(8-23-10-18-19-20-23)21-4-1-2-12(6-21)15-16-3-5-22(15)7-13-9-25-11-17-13/h3,5,9-12H,1-2,4,6-8H2
• InChIKey: CDSKQXGNSQCZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3,4-tetrazol-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(1H-tetrazol-1-ylacetyl)-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): -1.0513345
• LogD (pH = 7.4): -0.43610734
• Log P: -0.41027728
• 摩尔折射率: 104.468 cm^3
• 极化性: 34.425144 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.48
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5