1-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 772297
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)Cc2nc(sc2)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H23N5O2S/c1-11-17-13(10-24-11)8-16(23)21-5-3-12(4-6-21)7-14-18-19-15(9-22)20(14)2/h10,12,22H,3-9H2,1-2H3
• InChIKey: BRJILHUOCFNGGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55060905
• LogD (pH = 7.4): -0.54897016
• Log P: -0.54894906
• 摩尔折射率: 93.2809 cm^3
• 极化性: 34.829483 Å^3
• 极化表面积: 84.14 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: 0.09
• LOG S: -3.13
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5