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

• ChemBase编号: 335235
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: N1(C(=O)CCC(C(=O)NCCCOc2cnccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCCOc1cccnc1
• InChI: InChI=1S/C21H32N4O4/c26-20-6-5-18(17-25(20)10-3-9-24-11-14-28-15-12-24)21(27)23-8-2-13-29-19-4-1-7-22-16-19/h1,4,7,16,18H,2-3,5-6,8-15,17H2,(H,23,27)
• InChIKey: UUXYHKRELZMKMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.374153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2535279
• LogD (pH = 7.4): -0.8899503
• Log P: -0.7695384
• 摩尔折射率: 109.7801 cm^3
• 极化性: 42.780106 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -0.91
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 10