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

• ChemBase编号: 736976
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nnc1CO)C1CCN(Cc2sc(nc2)c2ccccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H23N5OS/c1-23-17(13-25)21-22-18(23)14-7-9-24(10-8-14)12-16-11-20-19(26-16)15-5-3-2-4-6-15/h2-6,11,14,25H,7-10,12-13H2,1H3
• InChIKey: KZYIDJCQEAFTPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1682895
• LogD (pH = 7.4): 0.6018748
• Log P: 1.573983
• 摩尔折射率: 115.1423 cm^3
• 极化性: 39.895466 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: 1.89
• LOG S: -2.5
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5