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

• ChemBase编号: 441576
• 分子式: C16H18N6OS2
• 平均质量: 374.48372
• 单一同位素质量: 374.09835123
• SMILES: c1(C(=O)N2CCC(c3n(Cc4ncsc4)ccn3)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H18N6OS2/c1-11-14(25-20-19-11)16(23)21-5-2-12(3-6-21)15-17-4-7-22(15)8-13-9-24-10-18-13/h4,7,9-10,12H,2-3,5-6,8H2,1H3
• InChIKey: XPPUGYUGTSSJDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4314368
• LogD (pH = 7.4): 1.0591031
• Log P: 1.0864962
• 摩尔折射率: 96.9906 cm^3
• 极化性: 36.005226 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.91
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4