1-benzoyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 402738
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(onc1CNC1CCN(C(=O)c2ccccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(16-8-2-1-3-9-16)24-12-10-17(11-13-24)21-14-18-22-19(26-23-18)15-6-4-5-7-15/h1-3,8-9,15,17,21H,4-7,10-14H2
• InChIKey: MWXKIUZBFKTAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-benzoyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-benzoyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.019172
• LogD (pH = 7.4): 2.4501617
• Log P: 2.6285925
• 摩尔折射率: 100.8675 cm^3
• 极化性: 38.114803 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.78
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5