2-methoxy-1-{4-[2-(thiophen-2-yl)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 386494
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C(c2sccc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C16H22N2O3S/c1-21-11-15(19)17-7-4-12(5-8-17)16(20)18-9-6-13(18)14-3-2-10-22-14/h2-3,10,12-13H,4-9,11H2,1H3
• InChIKey: OUHSQADHRCHIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-(thiophen-2-yl)azetidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-(thiophen-2-yl)azetidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-{[2-(2-thienyl)-1-azetidinyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5420185
• LogD (pH = 7.4): 0.5420188
• Log P: 0.5420188
• 摩尔折射率: 84.7793 cm^3
• 极化性: 32.78157 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4