3-{[(4-benzyl-5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine

• ChemBase编号: 592564
• 分子式: C28H31N5OS
• 平均质量: 485.64364
• 单一同位素质量: 485.22493164
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(Cc2ccc(cc2)OC)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCc1cccnc1
• InChI: InChI=1S/C28H31N5OS/c1-34-26-11-9-23(10-12-26)19-32-16-13-25(14-17-32)27-30-31-28(35-21-24-8-5-15-29-18-24)33(27)20-22-6-3-2-4-7-22/h2-12,15,18,25H,13-14,16-17,19-21H2,1H3
• InChIKey: SQCXJHURYRPKSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-benzyl-5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine
• IUPAC传统名: 3-{[(4-benzyl-5-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)sulfanyl]methyl}pyridine
• 别名: 3-[({4-benzyl-5-[1-(4-methoxybenzyl)-4-piperidinyl]-4H-1,2,4-triazol-3-yl}thio)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8434998
• LogD (pH = 7.4): 3.6825798
• Log P: 4.7344556
• 摩尔折射率: 144.7182 cm^3
• 极化性: 55.115803 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.87
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8