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

• ChemBase编号: 838513
• 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)Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H22N4O2S/c25-18-5-1-3-15(9-18)10-19(26)23-7-2-4-16(11-23)20-21-6-8-24(20)12-17-13-27-14-22-17/h1,3,5-6,8-9,13-14,16,25H,2,4,7,10-12H2
• InChIKey: CRSRCQILFCMKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-(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: 9.438329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4253495
• LogD (pH = 7.4): 2.0366893
• Log P: 2.0664566
• 摩尔折射率: 104.1953 cm^3
• 极化性: 39.851284 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