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

• ChemBase编号: 864489
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2(OCCCC2)C)CC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H28N4O3/c1-18(7-3-4-10-25-18)17(24)19-12-14-5-8-22(9-6-14)15-11-16(23)21(2)20-13-15/h11,13-14H,3-10,12H2,1-2H3,(H,19,24)
• InChIKey: SNUXMTZYDSRJPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.096157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41391695
• LogD (pH = 7.4): 0.4139183
• Log P: 0.41391832
• 摩尔折射率: 97.2494 cm^3
• 极化性: 36.46371 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: 0.96
• LOG S: -2.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4