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

• ChemBase编号: 777666
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)N)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O3/c19-18(25)23-10-4-7-14(12-23)17(24)20-9-8-16-21-15(22-26-16)11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,19,25)(H,20,24)
• InChIKey: IVMSHYIFYMXBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.847862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0911008
• LogD (pH = 7.4): 1.0911009
• Log P: 1.0911009
• 摩尔折射率: 96.4842 cm^3
• 极化性: 36.24608 Å^3
• 极化表面积: 114.35 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: 2
• Log P: -0.61
• LOG S: -2.6
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6