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

• ChemBase编号: 499176
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(O)ccc2)CC1)Cc1ncsc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H20N4O2S/c24-17-3-1-2-15(10-17)19(25)22-7-4-14(5-8-22)18-20-6-9-23(18)11-16-12-26-13-21-16/h1-3,6,9-10,12-14,24H,4-5,7-8,11H2
• InChIKey: LIJUSXXSNVSKGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.23
• LOG S: -2.81
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 100.2979 cm^3
• 极化性: 37.805 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
• Acid pKa: 8.819596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2751172
• LogD (pH = 7.4): 1.8868344
• Log P: 1.9303837