4-(5-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 710801
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(ncc(s1)CN1CCC(c2ncc[nH]2)CC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CN1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H23N5OS/c1-5-20(6-2-13(1)15-17-3-4-18-15)12-14-11-19-16(23-14)21-7-9-22-10-8-21/h3-4,11,13H,1-2,5-10,12H2,(H,17,18)
• InChIKey: UZERXBOSFYSPKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.589823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.758852
• LogD (pH = 7.4): 0.5557801
• Log P: 1.5539651
• 摩尔折射率: 91.7613 cm^3
• 极化性: 34.76781 Å^3
• 极化表面积: 57.28 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: 1
• Log P: -0.8
• LOG S: 0.06
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4