3-(hydroxymethyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-ol

• ChemBase编号: 669993
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C14H20N4O3S/c1-17-10-15-16-13(17)22-12-4-3-11(21-12)7-18-6-2-5-14(20,8-18)9-19/h3-4,10,19-20H,2,5-9H2,1H3
• InChIKey: CFQRFBBUKQBURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.575066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.848612
• LogD (pH = 7.4): -0.23378302
• Log P: 0.09106331
• 摩尔折射率: 86.1554 cm^3
• 极化性: 32.543686 Å^3
• 极化表面积: 87.55 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: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -0.67
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5