2-[1-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol

• ChemBase编号: 701554
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(nnn(c1)C1CCN(Cc2sc(cc2)C2OCCC2)CC1)C(O)(C)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)Cc1ccc(s1)C1CCCO1)(O)C
• InChI: InChI=1S/C19H28N4O2S/c1-19(2,24)18-13-23(21-20-18)14-7-9-22(10-8-14)12-15-5-6-17(26-15)16-4-3-11-25-16/h5-6,13-14,16,24H,3-4,7-12H2,1-2H3
• InChIKey: MZTGBYJCBNAYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
• IUPAC传统名: 2-[1-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 2-[1-(1-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.691058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24171138
• LogD (pH = 7.4): 1.5301783
• Log P: 2.4738235
• 摩尔折射率: 114.3353 cm^3
• 极化性: 39.760075 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.43
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5