1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide

• ChemBase编号: 372116
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2cnccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCOc1cccnc1
• InChI: InChI=1S/C19H28N4O4/c24-18-4-3-16(15-23(18)8-7-22-9-12-26-13-10-22)19(25)21-6-11-27-17-2-1-5-20-14-17/h1-2,5,14,16H,3-4,6-13,15H2,(H,21,25)
• InChIKey: QQNUUKDAHZDLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-morpholinyl)ethyl]-6-oxo-N-[2-(3-pyridinyloxy)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.276086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8385954
• LogD (pH = 7.4): -0.92506933
• Log P: -0.8894579
• 摩尔折射率: 100.0493 cm^3
• 极化性: 39.110268 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -0.28
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8