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

• ChemBase编号: 501898
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(nc(s1)C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C19H24N2O2S/c1-13-18(24-14(2)20-13)19(23)21-12-4-3-5-16(21)9-6-15-7-10-17(22)11-8-15/h7-8,10-11,16,22H,3-6,9,12H2,1-2H3
• InChIKey: SCPFVHRSOFSEFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(2,4-dimethyl-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): 3.3810446
• LogD (pH = 7.4): 3.3778026
• Log P: 3.3811762
• 摩尔折射率: 96.7162 cm^3
• 极化性: 36.83741 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.32
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4