4-{2-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 614369
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCCC1CCc1ccc(cc1)O)C
• InChI: InChI=1S/C20H26N2O2S/c1-3-18-19(25-14(2)21-18)20(24)22-13-5-4-6-16(22)10-7-15-8-11-17(23)12-9-15/h8-9,11-12,16,23H,3-7,10,13H2,1-2H3
• InChIKey: AHCGAXDRJSLNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.081593
• LogD (pH = 7.4): 4.0783386
• Log P: 4.0817122
• 摩尔折射率: 101.3431 cm^3
• 极化性: 38.67603 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: 3.09
• LOG S: -3.87
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5