4-[(4-chlorophenyl)methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 774808
• 分子式: C17H19ClN2O3S
• 平均质量: 366.86236
• 单一同位素质量: 366.08049116
• SMILES: c1(nc(cs1)CO)N1CCC(C(=O)O)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C17H19ClN2O3S/c18-13-3-1-12(2-4-13)9-17(15(22)23)5-7-20(8-6-17)16-19-14(10-21)11-24-16/h1-4,11,21H,5-10H2,(H,22,23)
• InChIKey: ZZDIUFGJRJKKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(4-chlorobenzyl)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.473968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.479472
• LogD (pH = 7.4): 0.7146722
• Log P: 3.5499969
• 摩尔折射率: 93.8457 cm^3
• 极化性: 35.910145 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.09
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5