N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 498718
• 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)C1CN(C(C)C)CCC1)N1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C17H28N4O2S/c1-13(2)21-5-3-4-14(11-21)16(22)18-10-15-12-24-17(19-15)20-6-8-23-9-7-20/h12-14H,3-11H2,1-2H3,(H,18,22)
• InChIKey: RWEOILPOZCUMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-isopropyl-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1646185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7670581
• LogD (pH = 7.4): -0.58717656
• Log P: 1.6478353
• 摩尔折射率: 96.3775 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.91
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5