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

• ChemBase编号: 617670
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(sc2)Cc2ccccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H30N4O3S/c28-22-7-6-19(16-27(22)9-8-26-10-12-30-13-11-26)23(29)24-15-20-17-31-21(25-20)14-18-4-2-1-3-5-18/h1-5,17,19H,6-16H2,(H,24,29)
• InChIKey: DLBUYINRJOPOAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.059568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22605054
• LogD (pH = 7.4): 1.0716543
• Log P: 1.1063073
• 摩尔折射率: 120.1154 cm^3
• 极化性: 46.595745 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: 1.4
• LOG S: -2.31
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8