1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidine

• ChemBase编号: 320263
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)N2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H22N4O2/c23-18(21-11-5-2-6-12-21)22-13-7-10-15(22)17-19-16(20-24-17)14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2
• InChIKey: KEMLFGSZPRDFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidine
• IUPAC传统名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]piperidine
• 别名: 1-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1061993
• LogD (pH = 7.4): 3.1061995
• Log P: 3.1061995
• 摩尔折射率: 102.1245 cm^3
• 极化性: 35.01982 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.36
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2