N-[3-(2-methoxyacetamido)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 328969
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H28N4O4/c1-26-14-18(24)20-15-3-2-4-16(13-15)21-19(25)23-7-5-17(6-8-23)22-9-11-27-12-10-22/h2-4,13,17H,5-12,14H2,1H3,(H,20,24)(H,21,25)
• InChIKey: WEJHNQJRXITMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyacetamido)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyacetamido)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-{3-[(methoxyacetyl)amino]phenyl}-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.619684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6816807
• LogD (pH = 7.4): -0.09583784
• Log P: 0.19665729
• 摩尔折射率: 105.2331 cm^3
• 极化性: 39.286022 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.35
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5