N-(1-hydroxy-2-methylpropan-2-yl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 445828
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(NC(CO)(C)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: OCC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)(C)C
• InChI: InChI=1S/C22H36N4O2/c1-17-5-4-6-19(23-17)15-25-11-9-20(10-12-25)26-13-7-18(8-14-26)21(28)24-22(2,3)16-27/h4-6,18,20,27H,7-16H2,1-3H3,(H,24,28)
• InChIKey: MBOYEURVRZJXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.46
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.5821185
• LogD (pH = 7.4): -1.9695865
• Log P: 0.43351212
• 摩尔折射率: 112.4143 cm^3
• 极化性: 44.080643 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.727899
• 质子受体: 5