1-(1-benzylpiperidin-4-yl)-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 552804
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(CC(C(=O)NCC(=C)C)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: CC(=C)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O/c1-18(2)15-23-22(26)20-9-6-12-25(17-20)21-10-13-24(14-11-21)16-19-7-4-3-5-8-19/h3-5,7-8,20-21H,1,6,9-17H2,2H3,(H,23,26)
• InChIKey: OARSGNIKNHAVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1'-benzyl-N-(2-methyl-2-propen-1-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.967867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6225603
• LogD (pH = 7.4): -0.38974524
• Log P: 2.5618114
• 摩尔折射率: 108.4433 cm^3
• 极化性: 42.38456 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6