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

• ChemBase编号: 760705
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2ccc(cc2)O)CCC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H20N4O2S/c24-17-5-3-14(4-6-17)19(25)23-8-1-2-15(10-23)18-20-7-9-22(18)11-16-12-26-13-21-16/h3-7,9,12-13,15,24H,1-2,8,10-11H2
• InChIKey: OLRZIMOEZICNLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.464158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4447647
• LogD (pH = 7.4): 2.024565
• Log P: 2.086291
• 摩尔折射率: 100.1439 cm^3
• 极化性: 37.804295 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: 0.26
• LOG S: -2.84
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4