N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 505701
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cs2)CC)C1)CCN1CCOCC1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C19H30N4O3S/c1-2-16-14-27-17(21-16)5-6-20-19(25)15-3-4-18(24)23(13-15)8-7-22-9-11-26-12-10-22/h14-15H,2-13H2,1H3,(H,20,25)
• InChIKey: FOTGJBSYPATLRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6705842
• LogD (pH = 7.4): 0.1748651
• Log P: 0.20951603
• 摩尔折射率: 104.7198 cm^3
• 极化性: 40.71661 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.58
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7