N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 743167
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2OCCNC2)CC1)C
• Canonical SMILES: O=C(C1CNCCO1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H25N5O3/c1-20-15(22)8-13(10-19-20)21-5-2-12(3-6-21)9-18-16(23)14-11-17-4-7-24-14/h8,10,12,14,17H,2-7,9,11H2,1H3,(H,18,23)
• InChIKey: ZZOXCUZSRKYDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}morpholine-2-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.037139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5988111
• LogD (pH = 7.4): -1.9023341
• Log P: -1.4051421
• 摩尔折射率: 91.1495 cm^3
• 极化性: 34.32724 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 2
• Log P: -2.23
• LOG S: -1.05
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4