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

• ChemBase编号: 844359
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2cnccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCOc1cccnc1
• InChI: InChI=1S/C20H30N4O4/c25-19-5-4-17(16-24(19)9-2-8-23-10-13-27-14-11-23)20(26)22-7-12-28-18-3-1-6-21-15-18/h1,3,6,15,17H,2,4-5,7-14,16H2,(H,22,26)
• InChIKey: CBOZSIFOBBGLLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.312912
• LogD (pH = 7.4): -0.94990116
• Log P: -0.8294982
• 摩尔折射率: 104.9147 cm^3
• 极化性: 40.9447 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.59
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9