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

• ChemBase编号: 325957
• 分子式: C17H21ClN2O2S
• 平均质量: 352.87884
• 单一同位素质量: 352.1012266
• SMILES: c1(nc(cs1)CO)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1scc(n1)CO)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O2S/c18-14-4-1-3-13(7-14)8-17(12-22)5-2-6-20(11-17)16-19-15(9-21)10-23-16/h1,3-4,7,10,21-22H,2,5-6,8-9,11-12H2
• InChIKey: LCSWNXHXZJBRCD-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-thiazol-4-yl)methanol
• IUPAC传统名: (2-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• 别名: {2-[3-(3-chlorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.954631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2332294
• LogD (pH = 7.4): 3.2334378
• Log P: 3.2334406
• 摩尔折射率: 93.7492 cm^3
• 极化性: 35.892784 Å^3
• 极化表面积: 56.59 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: 1.62
• LOG S: -3.16
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5