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

• ChemBase编号: 674756
• 分子式: C25H31N5OS
• 平均质量: 449.61154
• 单一同位素质量: 449.22493164
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cnccc2)CC1)Cc1ccccc1
• Canonical SMILES: C1COC(C1)CSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H31N5OS/c1-2-6-20(7-3-1)18-30-24(27-28-25(30)32-19-23-9-5-15-31-23)22-10-13-29(14-11-22)17-21-8-4-12-26-16-21/h1-4,6-8,12,16,22-23H,5,9-11,13-15,17-19H2
• InChIKey: JZCKYKUPPVMPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.83967406
• LogD (pH = 7.4): 2.61342
• Log P: 3.4303353
• 摩尔折射率: 132.0511 cm^3
• 极化性: 50.323467 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -4.86
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8