(1-methyl-1H-imidazol-2-yl)[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 699978
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2ncsc2)CC1)O
• Canonical SMILES: Cn1ccnc1C(C1CCN(CC1)Cc1ncsc1)O
• InChI: InChI=1S/C14H20N4OS/c1-17-7-4-15-14(17)13(19)11-2-5-18(6-3-11)8-12-9-20-10-16-12/h4,7,9-11,13,19H,2-3,5-6,8H2,1H3
• InChIKey: ITQVOZXAPJLLQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0382485
• LogD (pH = 7.4): 0.44244927
• Log P: 0.54836947
• 摩尔折射率: 79.3656 cm^3
• 极化性: 30.593275 Å^3
• 极化表面积: 54.18 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: -0.25
• LOG S: -0.11
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4