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

• ChemBase编号: 723715
• 分子式: C17H20FN3O2S
• 平均质量: 349.4230032
• 单一同位素质量: 349.12602612
• SMILES: c1(nc(cs1)C(=O)N)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)C(=O)N)Cc1ccccc1F
• InChI: InChI=1S/C17H20FN3O2S/c18-13-5-2-1-4-12(13)8-17(11-22)6-3-7-21(10-17)16-20-14(9-24-16)15(19)23/h1-2,4-5,9,22H,3,6-8,10-11H2,(H2,19,23)
• InChIKey: SMIAPBMNJVQSAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.158749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6944652
• LogD (pH = 7.4): 2.6944664
• Log P: 2.6944664
• 摩尔折射率: 91.5735 cm^3
• 极化性: 34.133625 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: 0.79
• LOG S: -2.42
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5