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

• ChemBase编号: 577400
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2cnccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCCc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c26-20-7-6-19(17-25(20)11-3-10-24-12-14-28-15-13-24)21(27)23-9-2-5-18-4-1-8-22-16-18/h1,4,8,16,19H,2-3,5-7,9-15,17H2,(H,23,27)
• InChIKey: FAVUDMXUAUQULK-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-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-[3-(3-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.543805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.522432
• LogD (pH = 7.4): -0.13661532
• Log P: -0.015844772
• 摩尔折射率: 108.3311 cm^3
• 极化性: 42.081127 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.33
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9