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

• ChemBase编号: 649161
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nnc(o1)CN1CC(c2ccccc2)(CCC1)C)c1cnccc1
• Canonical SMILES: CC1(CCCN(C1)Cc1nnc(o1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-20(17-8-3-2-4-9-17)10-6-12-24(15-20)14-18-22-23-19(25-18)16-7-5-11-21-13-16/h2-5,7-9,11,13H,6,10,12,14-15H2,1H3
• InChIKey: OHPHRKNKFWZYPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.012374489
• LogD (pH = 7.4): 1.7817476
• Log P: 2.5034904
• 摩尔折射率: 108.9047 cm^3
• 极化性: 38.03546 Å^3
• 极化表面积: 55.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.45
• 极化表面积: 55.05 Å^2