4-[2-({4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine

• ChemBase编号: 369738
• 分子式: C25H33N5OS2
• 平均质量: 483.69242
• 单一同位素质量: 483.2126527
• SMILES: n1(c(nnc1SCCN1CCOCC1)C1CCN(Cc2cscc2)CC1)Cc1ccccc1
• Canonical SMILES: O1CCN(CC1)CCSc1nnc(n1Cc1ccccc1)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C25H33N5OS2/c1-2-4-21(5-3-1)19-30-24(23-6-9-29(10-7-23)18-22-8-16-32-20-22)26-27-25(30)33-17-13-28-11-14-31-15-12-28/h1-5,8,16,20,23H,6-7,9-15,17-19H2
• InChIKey: FYJFJZSROWTEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• IUPAC传统名: 4-[2-({4-benzyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)ethyl]morpholine
• 别名: 4-[2-({4-benzyl-5-[1-(3-thienylmethyl)-4-piperidinyl]-4H-1,2,4-triazol-3-yl}thio)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19688027
• LogD (pH = 7.4): 2.6991367
• Log P: 3.8100047
• 摩尔折射率: 140.1527 cm^3
• 极化性: 53.23736 Å^3
• 极化表面积: 46.42 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: 2.85
• LOG S: -3.93
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9