3-hydroxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 396420
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCO)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C15H20N4O2S/c20-7-3-14(21)18-5-1-2-12(8-18)15-16-4-6-19(15)9-13-10-22-11-17-13/h4,6,10-12,20H,1-3,5,7-9H2
• InChIKey: BNJNWHNEZRJXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-hydroxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 3-oxo-3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6856106
• LogD (pH = 7.4): -0.070383385
• Log P: -0.04455331
• 摩尔折射率: 83.8941 cm^3
• 极化性: 32.159325 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.24
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5