4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 722749
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)C3CCCCC3)CC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCC(CC1)Cn1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-14-18(26-13-20-14)19(25)23-9-7-15(8-10-23)11-24-12-17(21-22-24)16-5-3-2-4-6-16/h12-13,15-16H,2-11H2,1H3
• InChIKey: OUAZHLUWFLLNEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7561624
• LogD (pH = 7.4): 2.7561803
• Log P: 2.7561805
• 摩尔折射率: 113.9069 cm^3
• 极化性: 38.759655 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: 2.41
• LOG S: -3.98
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4