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

• ChemBase编号: 517596
• 分子式: C20H32N4O3S
• 平均质量: 408.55808
• 单一同位素质量: 408.2195119
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cs2)CC)C1)CCCN1CCOCC1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C20H32N4O3S/c1-2-17-15-28-18(22-17)6-7-21-20(26)16-4-5-19(25)24(14-16)9-3-8-23-10-12-27-13-11-23/h15-16H,2-14H2,1H3,(H,21,26)
• InChIKey: ULOFUEUQMGFENW-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-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.412051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1449008
• LogD (pH = 7.4): 0.15003324
• Log P: 0.26947576
• 摩尔折射率: 109.5852 cm^3
• 极化性: 42.54989 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.91
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8