4-(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)-1-(thiophen-2-ylmethyl)piperidine

• ChemBase编号: 860558
• 分子式: C26H27FN4OS2
• 平均质量: 494.6471832
• 单一同位素质量: 494.16103172
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)C1CCN(Cc2sccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1C1CCN(CC1)Cc1cccs1)SCc1cccc(c1)F
• InChI: InChI=1S/C26H27FN4OS2/c1-32-23-8-3-7-22(16-23)31-25(20-10-12-30(13-11-20)17-24-9-4-14-33-24)28-29-26(31)34-18-19-5-2-6-21(27)15-19/h2-9,14-16,20H,10-13,17-18H2,1H3
• InChIKey: HDABBLCGEDKVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)-1-(thiophen-2-ylmethyl)piperidine
• IUPAC传统名: 4-(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)-1-(thiophen-2-ylmethyl)piperidine
• 别名: 4-[5-[(3-fluorobenzyl)thio]-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-1-(2-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8692338
• LogD (pH = 7.4): 4.552865
• Log P: 5.9411964
• 摩尔折射率: 149.4657 cm^3
• 极化性: 53.218746 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -7.45
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7