1-[1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 637948
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1sc(c(n1)C)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c1-13-17(25-19(20-13)24-2)18(23)21-10-6-9-15(12-21)16(22)11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-12H2,1-2H3
• InChIKey: XNUYKVBDMCSOLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.395796
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1134026
• LogD (pH = 7.4): 3.1134028
• Log P: 3.1134028
• 摩尔折射率: 96.9512 cm^3
• 极化性: 37.10038 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5