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

• ChemBase编号: 659327
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C20H25N3O2S/c1-14-18(26-20(21-2)22-14)19(25)23-12-6-9-16(13-23)17(24)11-10-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,21,22)
• InChIKey: RWXBAYNTBRUIOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.84105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1882312
• LogD (pH = 7.4): 3.1884184
• Log P: 3.1884208
• 摩尔折射率: 105.2828 cm^3
• 极化性: 39.3678 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.97
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6