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

• ChemBase编号: 674858
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cc(c(cc2)O)C)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H22N4O2S/c1-14-9-15(4-5-18(14)25)20(26)24-7-2-3-16(10-24)19-21-6-8-23(19)11-17-12-27-13-22-17/h4-6,8-9,12-13,16,25H,2-3,7,10-11H2,1H3
• InChIKey: VBWAZZXAPZKEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-4-({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: 8.829606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9584546
• LogD (pH = 7.4): 2.5580842
• Log P: 2.5997126
• 摩尔折射率: 105.1851 cm^3
• 极化性: 39.56539 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: 0.72
• LOG S: -2.02
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4