1-{5-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 467442
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H24N2O3S/c1-13(20)14-5-6-15(23-14)16(21)19-10-4-7-17(22,12-19)11-18-8-2-3-9-18/h5-6,22H,2-4,7-12H2,1H3
• InChIKey: VGLGVTWGTLBMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.936351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9029068
• LogD (pH = 7.4): -0.1573201
• Log P: 0.9978798
• 摩尔折射率: 90.9598 cm^3
• 极化性: 34.725437 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4