1-(1-benzylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 753854
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(CC(C(=O)NCc2ncncc2)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C23H31N5O/c29-23(25-15-21-8-11-24-18-26-21)20-7-4-12-28(17-20)22-9-13-27(14-10-22)16-19-5-2-1-3-6-19/h1-3,5-6,8,11,18,20,22H,4,7,9-10,12-17H2,(H,25,29)
• InChIKey: OEXAZJSNQXKPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-benzyl-N-(pyrimidin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.120292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.703842
• LogD (pH = 7.4): -1.4087629
• Log P: 1.4696349
• 摩尔折射率: 115.7533 cm^3
• 极化性: 44.878563 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.8
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6