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

• ChemBase编号: 490138
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H19N5OS2/c1-12-15(25-11-19-12)17(23)22-5-2-3-13(7-22)16-18-4-6-21(16)8-14-9-24-10-20-14/h4,6,9-11,13H,2-3,5,7-8H2,1H3
• InChIKey: KNQXWVQUPUSOJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67138976
• LogD (pH = 7.4): 1.2866288
• Log P: 1.3124588
• 摩尔折射率: 97.747 cm^3
• 极化性: 36.80647 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.64
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4