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

• ChemBase编号: 314519
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C15H21N5O2S/c1-16-15-18-11(9-23-15)14(22)20-6-3-10(4-7-20)12(21)13-17-5-8-19(13)2/h5,8-10,12,21H,3-4,6-7H2,1-2H3,(H,16,18)
• InChIKey: XOFAUEKWINNDMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0034730183
• LogD (pH = 7.4): 0.3583421
• Log P: 0.36637172
• 摩尔折射率: 89.512 cm^3
• 极化性: 33.122616 Å^3
• 极化表面积: 83.28 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: 2
• Log P: -1.43
• LOG S: -1.74
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4