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

• ChemBase编号: 348940
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c23-13-16-8-4-5-10-22(16)11-9-20-19(24)17-14-25-18(21-17)12-15-6-2-1-3-7-15/h1-3,6-7,14,16,23H,4-5,8-13H2,(H,20,24)
• InChIKey: NXPAXAKYOBNWPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.010522136
• LogD (pH = 7.4): 1.7414982
• Log P: 2.2882855
• 摩尔折射率: 100.1557 cm^3
• 极化性: 38.45976 Å^3
• 极化表面积: 65.46 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: 2.01
• LOG S: -3.54
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7