{3-[(3-chlorophenyl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 383684
• 分子式: C21H21ClN2O2S2
• 平均质量: 432.98664
• 单一同位素质量: 432.0732976
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1csc(n1)c1cccs1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN2O2S2/c22-16-5-1-4-15(10-16)11-21(14-25)7-3-8-24(13-21)20(26)17-12-28-19(23-17)18-6-2-9-27-18/h1-2,4-6,9-10,12,25H,3,7-8,11,13-14H2
• InChIKey: DLDRRTJMEUDZII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6127853
• LogD (pH = 7.4): 4.612786
• Log P: 4.612786
• 摩尔折射率: 124.0449 cm^3
• 极化性: 44.170765 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 3.7
• LOG S: -5.87
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5