N-({1-[1-(prop-2-yn-1-yl)piperidin-4-yl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 433817
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nonc1)C(=O)NCC1CN(C2CCN(CC2)CC#C)CCC1
• Canonical SMILES: C#CCN1CCC(CC1)N1CCCC(C1)CNC(=O)c1nonc1
• InChI: InChI=1S/C17H25N5O2/c1-2-7-21-9-5-15(6-10-21)22-8-3-4-14(13-22)11-18-17(23)16-12-19-24-20-16/h1,12,14-15H,3-11,13H2,(H,18,23)
• InChIKey: XVQSSGRUQSMPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[1-(prop-2-yn-1-yl)piperidin-4-yl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({1-[1-(prop-2-yn-1-yl)piperidin-4-yl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(1'-prop-2-yn-1-yl-1,4'-bipiperidin-3-yl)methyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.566117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5220103
• LogD (pH = 7.4): -2.5287027
• Log P: -0.30832052
• 摩尔折射率: 93.2333 cm^3
• 极化性: 34.599613 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.24
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6