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

• ChemBase编号: 441921
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCCC1CCc1ccc(cc1)O)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-17(25-19(20-2)21-13)18(24)22-12-4-3-5-15(22)9-6-14-7-10-16(23)11-8-14/h7-8,10-11,15,23H,3-6,9,12H2,1-2H3,(H,20,21)
• InChIKey: KDOGLXBMDWBLBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4149086
• LogD (pH = 7.4): 3.4117649
• Log P: 3.4151397
• 摩尔折射率: 101.9426 cm^3
• 极化性: 38.05871 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.03
• LOG S: -2.98
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5