N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 371696
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: c1(sc(cc1)COC)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCCN1CCCCC1CO
• InChI: InChI=1S/C15H24N2O3S/c1-20-11-13-5-6-14(21-13)15(19)16-7-9-17-8-3-2-4-12(17)10-18/h5-6,12,18H,2-4,7-11H2,1H3,(H,16,19)
• InChIKey: ZKCCDFVKCQCZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.863883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8091846
• LogD (pH = 7.4): 0.83849007
• Log P: 1.2073355
• 摩尔折射率: 84.3978 cm^3
• 极化性: 32.390198 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.0
• LOG S: -2.33
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7