N-(propan-2-yl)-1-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 427217
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C(=O)(NC(C)C)C1CCN(C2CCN(C(Cc3cnccc3)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(Cc1cccnc1)C)C
• InChI: InChI=1S/C22H36N4O/c1-17(2)24-22(27)20-6-11-26(12-7-20)21-8-13-25(14-9-21)18(3)15-19-5-4-10-23-16-19/h4-5,10,16-18,20-21H,6-9,11-15H2,1-3H3,(H,24,27)
• InChIKey: OANWVUPRCDFWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[1-methyl-2-(3-pyridinyl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5168
• LogD (pH = 7.4): -0.9805829
• Log P: 1.6922396
• 摩尔折射率: 111.3369 cm^3
• 极化性: 43.47217 Å^3
• 极化表面积: 48.47 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: 0.35
• LOG S: -2.0
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5