3-({4-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 627103
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(n(C2CCN(Cc3cc(O)ccc3)CC2)ccn1)c1c(ccs1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)n1ccnc1c1sccc1C
• InChI: InChI=1S/C20H23N3OS/c1-15-7-12-25-19(15)20-21-8-11-23(20)17-5-9-22(10-6-17)14-16-3-2-4-18(24)13-16/h2-4,7-8,11-13,17,24H,5-6,9-10,14H2,1H3
• InChIKey: OMYARGFXBAQKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[2-(3-methylthiophen-2-yl)imidazol-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 3-({4-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.487502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77902687
• LogD (pH = 7.4): 2.6939588
• Log P: 3.5696263
• 摩尔折射率: 112.9868 cm^3
• 极化性: 39.79638 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.62
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4