2-(4-hydroxyphenyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 630630
• 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)Cc2ccc(cc2)O)CCC1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H22N4O2S/c25-18-5-3-15(4-6-18)10-19(26)23-8-1-2-16(11-23)20-21-7-9-24(20)12-17-13-27-14-22-17/h3-7,9,13-14,16,25H,1-2,8,10-12H2
• InChIKey: IEVLZNFXQMQUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-hydroxyphenyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.497573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4253558
• LogD (pH = 7.4): 2.0371895
• Log P: 2.0664566
• 摩尔折射率: 104.1953 cm^3
• 极化性: 39.851257 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.17
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5