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

• ChemBase编号: 365820
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CC(COC)CCC2)cc1
• Canonical SMILES: COCC1CCCN(C1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N4O3/c1-27-15-17-4-3-11-26(14-17)21-10-7-18(13-23-21)22-24-20(25-29-22)12-16-5-8-19(28-2)9-6-16/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3
• InChIKey: XMXQYIIOUTWCQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8659406
• LogD (pH = 7.4): 3.948687
• Log P: 3.9498565
• 摩尔折射率: 123.3651 cm^3
• 极化性: 42.68335 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.35
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5