[1-({1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 609680
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C16H23N5O2S/c1-11(2)14-10-24-15(17-14)16(23)20-5-3-12(4-6-20)7-21-8-13(9-22)18-19-21/h8,10-12,22H,3-7,9H2,1-2H3
• InChIKey: RDYPCPIEOWYLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: (1-{[1-(4-isopropyl-1,3-thiazole-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3140565
• LogD (pH = 7.4): 1.3140576
• Log P: 1.3140578
• 摩尔折射率: 103.3014 cm^3
• 极化性: 34.712395 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: -0.32
• LOG S: -2.79
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5