1-{5-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 599620
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(s1)C(=O)C)CCOc1ccccc1
• InChI: InChI=1S/C21H25NO4S/c1-16(24)18-8-9-19(27-18)20(25)22-12-5-10-21(14-22,15-23)11-13-26-17-6-3-2-4-7-17/h2-4,6-9,23H,5,10-15H2,1H3
• InChIKey: JHWXDJHGNSTOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[3-(hydroxymethyl)-3-(2-phenoxyethyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.535339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.528817
• LogD (pH = 7.4): 2.528817
• Log P: 2.528817
• 摩尔折射率: 105.5826 cm^3
• 极化性: 40.499687 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.06
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7