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

• ChemBase编号: 665896
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2CC(OCC2)(C)C)CC1)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H30N4O3/c1-19(2)11-15(6-9-26-19)18(25)20-12-14-4-7-23(8-5-14)16-10-17(24)22(3)21-13-16/h10,13-15H,4-9,11-12H2,1-3H3,(H,20,25)
• InChIKey: SAWVISFOZCSWPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.653525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21110694
• LogD (pH = 7.4): 0.21110901
• Log P: 0.21110904
• 摩尔折射率: 102.0031 cm^3
• 极化性: 38.298416 Å^3
• 极化表面积: 74.24 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: 0.05
• LOG S: -3.2
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4