1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 701689
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)ccc(=O)n1C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)13-17-6-8-18(9-7-17)14-26-12-4-5-19(15-26)23-22(28)20-10-11-21(27)25(3)24-20/h6-11,16,19H,4-5,12-15H2,1-3H3,(H,23,28)
• InChIKey: FUYYUVHKBWXSBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxopyridazine-3-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.193685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68619585
• LogD (pH = 7.4): 2.4551167
• Log P: 3.201366
• 摩尔折射率: 112.4826 cm^3
• 极化性: 42.68367 Å^3
• 极化表面积: 65.01 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: 3.31
• LOG S: -4.76
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5