N3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 561299
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)N)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H25N5O3/c17-16(23)21-9-3-6-12(10-21)14(22)18-8-7-13-19-15(24-20-13)11-4-1-2-5-11/h11-12H,1-10H2,(H2,17,23)(H,18,22)
• InChIKey: KTJGQNGDDYSUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.92792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.840659
• LogD (pH = 7.4): 0.84065914
• Log P: 0.84065914
• 摩尔折射率: 88.3635 cm^3
• 极化性: 33.337585 Å^3
• 极化表面积: 114.35 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: 2
• Log P: -0.89
• LOG S: -2.2
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5