2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 583411
• 分子式: C22H22N2O2S
• 平均质量: 378.48728
• 单一同位素质量: 378.14019895
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)Cc1csc(n1)C
• InChI: InChI=1S/C22H22N2O2S/c1-15-23-20(14-27-15)12-21(25)24-10-4-7-19(13-24)22(26)18-9-8-16-5-2-3-6-17(16)11-18/h2-3,5-6,8-9,11,14,19H,4,7,10,12-13H2,1H3
• InChIKey: UZCULDAUISBNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}(2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.318388
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3904881
• LogD (pH = 7.4): 3.3918283
• Log P: 3.3918455
• 摩尔折射率: 106.7535 cm^3
• 极化性: 42.222767 Å^3
• 极化表面积: 50.27 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: 0
• Log P: 4.57
• LOG S: -4.69
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4