2-[({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 346339
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(noc1CN1CC(OCc2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)COC1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-7-16(8-3-1)20-22-19(26-23-20)14-24-12-6-10-18(13-24)25-15-17-9-4-5-11-21-17/h1-5,7-9,11,18H,6,10,12-15H2
• InChIKey: SEEXTJAQDKNWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7049439
• LogD (pH = 7.4): 3.0711436
• Log P: 3.2152452
• 摩尔折射率: 110.1431 cm^3
• 极化性: 38.785122 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.01
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6