3-methoxy-5-methyl-N-[(3R)-piperidin-3-yl]thiophene-2-carboxamide

• ChemBase编号: 569197
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: c1(C(=O)N[C@H]2CNCCC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N[C@@H]1CCCNC1)C
• InChI: InChI=1S/C12H18N2O2S/c1-8-6-10(16-2)11(17-8)12(15)14-9-4-3-5-13-7-9/h6,9,13H,3-5,7H2,1-2H3,(H,14,15)/t9-/m1/s1
• InChIKey: ABOJBDMWSLDGDH-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-[(3R)-piperidin-3-yl]thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-5-methyl-N-[(3R)-piperidin-3-yl]thiophene-2-carboxamide
• 别名: 3-methoxy-5-methyl-N-[(3R)-piperidin-3-yl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.253162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6258852
• LogD (pH = 7.4): -0.54568636
• Log P: 1.5497942
• 摩尔折射率: 68.3781 cm^3
• 极化性: 26.140074 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.11
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3