4-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 825441
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1)O
• InChI: InChI=1S/C20H22N4O2S/c1-14-4-5-18(25)17(9-14)20(26)24-7-2-3-15(10-24)19-21-6-8-23(19)11-16-12-27-13-22-16/h4-6,8-9,12-13,15,25H,2-3,7,10-11H2,1H3
• InChIKey: BCDBWQGLCNPHQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.532738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6082554
• LogD (pH = 7.4): 3.1930828
• Log P: 3.2497125
• 摩尔折射率: 105.1851 cm^3
• 极化性: 39.566544 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: 1.09
• LOG S: -2.34
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4