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

• ChemBase编号: 474674
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C2CCN(CC2)C)cnn(c1=O)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O3/c1-21-7-4-14(5-8-21)18(25)19-6-3-16-13-23(9-10-26-16)15-11-17(24)22(2)20-12-15/h11-12,14,16H,3-10,13H2,1-2H3,(H,19,25)
• InChIKey: DFVMMQGHYXWIGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6241865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1435804
• LogD (pH = 7.4): -2.5123246
• Log P: -0.9879586
• 摩尔折射率: 101.2818 cm^3
• 极化性: 37.993134 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.76
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5