(4-methyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 485463
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2nc(cs2)c2ccccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5OS/c1-23-17(12-25)21-22-19(23)15-8-5-9-24(10-15)11-18-20-16(13-26-18)14-6-3-2-4-7-14/h2-4,6-7,13,15,25H,5,8-12H2,1H3
• InChIKey: PNEWBQOOCDWIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (4-methyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methanol
• 别名: (4-methyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.8282795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6129942
• LogD (pH = 7.4): 1.1212956
• Log P: 1.6789229
• 摩尔折射率: 104.1938 cm^3
• 极化性: 40.564224 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.97
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5