2-methoxy-4-{1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 399998
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(n(C2CN(Cc3sccc3)CCC2)ccn1)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1nccn1C1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C20H23N3O2S/c1-25-19-12-15(6-7-18(19)24)20-21-8-10-23(20)16-4-2-9-22(13-16)14-17-5-3-11-26-17/h3,5-8,10-12,16,24H,2,4,9,13-14H2,1H3
• InChIKey: OCHLYPKTVNXMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-methoxy-4-{1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]imidazol-2-yl}phenol
• 别名: 2-methoxy-4-{1-[1-(2-thienylmethyl)piperidin-3-yl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.718031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19214867
• LogD (pH = 7.4): 2.164953
• Log P: 3.3823998
• 摩尔折射率: 114.188 cm^3
• 极化性: 40.53635 Å^3
• 极化表面积: 50.52 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: 2.89
• LOG S: -3.35
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5