1-[1-(3-phenylprop-2-yn-1-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 827468
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: N1(C2CCN(CC2)CC#Cc2ccccc2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC#Cc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C26H32N4O/c31-26(28-21-24-10-4-5-15-27-24)23-11-19-30(20-12-23)25-13-17-29(18-14-25)16-6-9-22-7-2-1-3-8-22/h1-5,7-8,10,15,23,25H,11-14,16-21H2,(H,28,31)
• InChIKey: IPWAWBCZFSTCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-phenylprop-2-yn-1-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-phenylprop-2-yn-1-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3-phenyl-2-propyn-1-yl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5711733
• LogD (pH = 7.4): 0.07953854
• Log P: 2.4934094
• 摩尔折射率: 122.718 cm^3
• 极化性: 48.364944 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -4.48
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7