3-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 691759
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [n+]1(cc(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)ccc1)[O-]
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccc[n+](c1)[O-])C
• InChI: InChI=1S/C22H29N3O2/c1-17(2)13-18-7-9-19(10-8-18)14-24-11-4-6-21(16-24)23-22(26)20-5-3-12-25(27)15-20/h3,5,7-10,12,15,17,21H,4,6,11,13-14,16H2,1-2H3,(H,23,26)
• InChIKey: GCTRYGALPIDUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.884331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21173768
• LogD (pH = 7.4): 1.9375073
• Log P: 2.4679928
• 摩尔折射率: 109.8232 cm^3
• 极化性: 41.450474 Å^3
• 极化表面积: 59.28 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: 3.43
• LOG S: -4.61
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 5