3-(1-methylpiperidin-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 847889
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(nc(cs1)CNC(=O)CCC1N(C)CCCC1)N1CCOCC1
• Canonical SMILES: O=C(NCc1csc(n1)N1CCOCC1)CCC1CCCCN1C
• InChI: InChI=1S/C17H28N4O2S/c1-20-7-3-2-4-15(20)5-6-16(22)18-12-14-13-24-17(19-14)21-8-10-23-11-9-21/h13,15H,2-12H2,1H3,(H,18,22)
• InChIKey: JFPGTSLOSDLODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.363905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8288348
• LogD (pH = 7.4): -0.5513207
• Log P: 1.5592246
• 摩尔折射率: 96.3334 cm^3
• 极化性: 37.01471 Å^3
• 极化表面积: 57.7 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: 1
• Log P: -0.36
• LOG S: -2.77
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6