N-{2-methyl-1-oxo-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 415208
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H25N3O3S/c1-20(2,22-18(24)17-9-6-12-27-17)19(25)23-11-5-8-16(13-23)26-14-15-7-3-4-10-21-15/h3-4,6-7,9-10,12,16H,5,8,11,13-14H2,1-2H3,(H,22,24)
• InChIKey: HYULMUYYFUWTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-oxo-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-methyl-1-oxo-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-2-yl}thiophene-2-carboxamide
• 别名: N-{1,1-dimethyl-2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.32464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0790887
• LogD (pH = 7.4): 2.0871246
• Log P: 2.087228
• 摩尔折射率: 104.0186 cm^3
• 极化性: 40.141567 Å^3
• 极化表面积: 71.53 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: 2.03
• LOG S: -2.46
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6