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

• ChemBase编号: 431291
• 分子式: C26H37N5O
• 平均质量: 435.60488
• 单一同位素质量: 435.29981083
• SMILES: C(=O)(NC(c1ccncc1)CC)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C26H37N5O/c1-3-25(21-7-13-27-14-8-21)29-26(32)22-9-17-31(18-10-22)24-11-15-30(16-12-24)19-23-6-4-5-20(2)28-23/h4-8,13-14,22,24-25H,3,9-12,15-19H2,1-2H3,(H,29,32)
• InChIKey: IHUPPXZGGBSHCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2514741
• LogD (pH = 7.4): -0.53233355
• Log P: 1.8723606
• 摩尔折射率: 128.4635 cm^3
• 极化性: 50.323353 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.94
• LOG S: -3.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6