N-{1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 855923
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-14-6-7-16(21-13-14)20(26)8-10-23(11-9-20)18(25)19(2,3)22-17(24)15-5-4-12-27-15/h4-7,12-13,26H,8-11H2,1-3H3,(H,22,24)
• InChIKey: ZAIRCSJWECYBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.349036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6096773
• LogD (pH = 7.4): 1.7265338
• Log P: 1.7282672
• 摩尔折射率: 104.5692 cm^3
• 极化性: 39.995804 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.12
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4