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

• ChemBase编号: 482629
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(no1)C)C1N(C(=O)c2ccc(CN3CCCCC3)cc2)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN1C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c1-15-21-19(26-22-15)18-6-5-13-24(18)20(25)17-9-7-16(8-10-17)14-23-11-3-2-4-12-23/h7-10,18H,2-6,11-14H2,1H3
• InChIKey: WVSDETHHVCRWEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.507153
• LogD (pH = 7.4): 1.1706787
• Log P: 2.7237883
• 摩尔折射率: 102.0809 cm^3
• 极化性: 38.109795 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.55
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4