N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-cyclopentylpiperidine-3-carboxamide

• ChemBase编号: 430419
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C1CN(C2CCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-21(17-9-6-12-25(15-17)18-10-4-5-11-18)22-14-19-23-20(27-24-19)13-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-15H2,(H,22,26)
• InChIKey: DSEHTCPAUCNDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-cyclopentylpiperidine-3-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-cyclopentylpiperidine-3-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-cyclopentyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.042589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45085934
• LogD (pH = 7.4): 0.5728614
• Log P: 3.133998
• 摩尔折射率: 105.2501 cm^3
• 极化性: 40.16641 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: 2.56
• LOG S: -4.07
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6