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

• ChemBase编号: 621140
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(O)C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)C(O)C
• InChI: InChI=1S/C15H20N4O2S/c1-11(20)15(21)18-5-2-12(3-6-18)14-16-4-7-19(14)8-13-9-22-10-17-13/h4,7,9-12,20H,2-3,5-6,8H2,1H3
• InChIKey: BRIWXVOSPGRERB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5237685
• LogD (pH = 7.4): 0.10389733
• Log P: 0.13129073
• 摩尔折射率: 83.8426 cm^3
• 极化性: 32.159412 Å^3
• 极化表面积: 71.25 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: -0.58
• LOG S: -2.35
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4