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

• ChemBase编号: 532832
• 分子式: C17H21ClN2O2S
• 平均质量: 352.87884
• 单一同位素质量: 352.1012266
• SMILES: c1(nc(cs1)CO)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1scc(n1)CO)Cc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O2S/c18-15-4-2-1-3-13(15)9-17(12-22)5-7-20(8-6-17)16-19-14(10-21)11-23-16/h1-4,11,21-22H,5-10,12H2
• InChIKey: CIJFHNYIEMLQPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.957472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0773203
• LogD (pH = 7.4): 3.0775304
• Log P: 3.077533
• 摩尔折射率: 93.9032 cm^3
• 极化性: 35.8933 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: 1.68
• LOG S: -3.21
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5