N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 859967
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1c(N2CC(OCC2)CCNC(=O)N2CCCCC2)cnn(c1=O)C
• Canonical SMILES: O=C(N1CCCCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H27N5O3/c1-20-16(23)11-14(12-19-20)22-9-10-25-15(13-22)5-6-18-17(24)21-7-3-2-4-8-21/h11-12,15H,2-10,13H2,1H3,(H,18,24)
• InChIKey: XDCVIKDZXMUSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}piperidine-1-carboxamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.164299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.510413
• LogD (pH = 7.4): -0.51041174
• Log P: -0.5104117
• 摩尔折射率: 96.1676 cm^3
• 极化性: 35.783405 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.42
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4