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

• ChemBase编号: 732773
• 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)N1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1csc(n1)c1cccs1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O2S2/c22-16-5-3-15(4-6-16)12-21(14-25)7-9-24(10-8-21)20(26)17-13-28-19(23-17)18-2-1-11-27-18/h1-6,11,13,25H,7-10,12,14H2
• InChIKey: NHNRDKWFXLXUNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.456878
• LogD (pH = 7.4): 4.456878
• Log P: 4.456878
• 摩尔折射率: 124.1989 cm^3
• 极化性: 44.09389 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: -5.88
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5