4-(hydroxymethyl)-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidin-4-ol

• ChemBase编号: 365836
• 分子式: C14H21NO3S
• 平均质量: 283.38644
• 单一同位素质量: 283.12421454
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)cc(sc1)C(C)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C14H21NO3S/c1-10(2)12-7-11(8-19-12)13(17)15-5-3-14(18,9-16)4-6-15/h7-8,10,16,18H,3-6,9H2,1-2H3
• InChIKey: HKLIVXRUGXLCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-isopropylthiophene-3-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(5-isopropyl-3-thienyl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.980855
• LogD (pH = 7.4): 0.98085487
• Log P: 0.98085505
• 摩尔折射率: 75.9937 cm^3
• 极化性: 28.87668 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.98
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3