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

• ChemBase编号: 466410
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(OC)CC)CC1)C
• Canonical SMILES: CCC(C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)OC
• InChI: InChI=1S/C16H26N4O3/c1-4-14(23-3)16(22)17-10-12-5-7-20(8-6-12)13-9-15(21)19(2)18-11-13/h9,11-12,14H,4-8,10H2,1-3H3,(H,17,22)
• InChIKey: WXZZHJQEFDHIRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.147485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.010115272
• LogD (pH = 7.4): 0.010116631
• Log P: 0.010116655
• 摩尔折射率: 89.6667 cm^3
• 极化性: 33.51414 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6