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

• ChemBase编号: 829858
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1nc(cn1CC1CCN(C(=O)c2sc(cc2)C)CC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H24N4O2S/c1-13-4-5-16(24-13)17(23)20-8-6-14(7-9-20)11-21-12-15(18-19-21)3-2-10-22/h4-5,12,14,22H,2-3,6-11H2,1H3
• InChIKey: CWSUYWNECGTPPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.960429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9872392
• LogD (pH = 7.4): 1.9872439
• Log P: 1.9872439
• 摩尔折射率: 106.2235 cm^3
• 极化性: 35.47958 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.09
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6