1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 356386
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(ncc(s1)CNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H28N4O3S/c27-20-7-6-18(16-26(20)9-8-25-10-12-29-13-11-25)21(28)23-14-19-15-24-22(30-19)17-4-2-1-3-5-17/h1-5,15,18H,6-14,16H2,(H,23,28)
• InChIKey: ZKOBKBXKLNILJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-morpholinyl)ethyl]-6-oxo-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.298514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3445572
• LogD (pH = 7.4): 1.1899898
• Log P: 1.2246405
• 摩尔折射率: 126.3607 cm^3
• 极化性: 45.50932 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.18
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7