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

• ChemBase编号: 539750
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(onc1CNC(=O)c1ccc(CN2CCCCC2)cc1)C1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c26-20(22-14-19-23-21(27-24-19)18-6-2-3-7-18)17-10-8-16(9-11-17)15-25-12-4-1-5-13-25/h8-11,18H,1-7,12-15H2,(H,22,26)
• InChIKey: DGNTVRFTIDEBNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.498904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26005757
• LogD (pH = 7.4): 1.9360908
• Log P: 3.4940917
• 摩尔折射率: 106.4991 cm^3
• 极化性: 39.94895 Å^3
• 极化表面积: 71.26 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: 2.59
• LOG S: -4.1
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6