{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 721056
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(ncnn1CC)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C15H22N4OS/c1-2-19-14(16-11-17-19)10-18-7-5-12(6-8-18)15(20)13-4-3-9-21-13/h3-4,9,11-12,15,20H,2,5-8,10H2,1H3
• InChIKey: VUCJOJAWEGTPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65669984
• LogD (pH = 7.4): 1.524802
• Log P: 1.5617393
• 摩尔折射率: 96.4688 cm^3
• 极化性: 32.420345 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.57
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5