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

• ChemBase编号: 844090
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCC(O)CC)CC1
• Canonical SMILES: CCC(CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)O
• InChI: InChI=1S/C22H36N4O2/c1-3-21(27)15-23-22(28)18-7-13-26(14-8-18)20-9-11-25(12-10-20)16-19-6-4-5-17(2)24-19/h4-6,18,20-21,27H,3,7-16H2,1-2H3,(H,23,28)
• InChIKey: CCRYCDVXKMFLTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3401728
• LogD (pH = 7.4): -1.727641
• Log P: 0.67545784
• 摩尔折射率: 112.3001 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.39
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6