4-[5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine

• ChemBase编号: 715142
• 分子式: C21H27N3O2S2
• 平均质量: 417.58798
• 单一同位素质量: 417.15446912
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c(SC)cccc2)CCC1)N1CCOCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C21H27N3O2S2/c1-27-19-7-3-2-6-18(19)20(25)16-5-4-8-23(14-16)15-17-13-22-21(28-17)24-9-11-26-12-10-24/h2-3,6-7,13,16H,4-5,8-12,14-15H2,1H3
• InChIKey: KROCVDCWVGJUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine
• IUPAC传统名: 4-[5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine
• 别名: [2-(methylthio)phenyl](1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.189707
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0726795
• LogD (pH = 7.4): 3.6279612
• Log P: 3.8911426
• 摩尔折射率: 117.3735 cm^3
• 极化性: 44.79177 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.57
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5