2-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 447373
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(scc1C(=O)N)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1scc(n1)C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O2S/c18-15(22)14-11-23-16(19-14)20-8-6-17(12-21,7-9-20)10-13-4-2-1-3-5-13/h1-5,11,21H,6-10,12H2,(H2,18,22)
• InChIKey: YRGVBBCONYOPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.1638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3958557
• LogD (pH = 7.4): 2.3958569
• Log P: 2.3958569
• 摩尔折射率: 91.5111 cm^3
• 极化性: 34.405277 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.29
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5