2-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 688855
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: c1(nc(cs1)C(=O)N)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)C(=O)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O2S/c18-13-4-1-3-12(7-13)8-17(11-22)5-2-6-21(10-17)16-20-14(9-24-16)15(19)23/h1,3-4,7,9,22H,2,5-6,8,10-11H2,(H2,19,23)
• InChIKey: SPOWRIKFPFLLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(3-chlorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.158767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.155808
• LogD (pH = 7.4): 3.1558092
• Log P: 3.1558092
• 摩尔折射率: 96.1619 cm^3
• 极化性: 36.313118 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.0
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5