2-methyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,8-naphthyridine

• ChemBase编号: 765813
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(no1)CC1CCN(CC1)CCC)c1c(nc2c(c1)cccn2)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cc2cccnc2nc1C
• InChI: InChI=1S/C20H25N5O/c1-3-9-25-10-6-15(7-11-25)12-18-23-20(26-24-18)17-13-16-5-4-8-21-19(16)22-14(17)2/h4-5,8,13,15H,3,6-7,9-12H2,1-2H3
• InChIKey: PCXASMAGBAVJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,8-naphthyridine
• IUPAC传统名: 2-methyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,8-naphthyridine
• 别名: 2-methyl-3-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,8-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13439573
• LogD (pH = 7.4): 1.3078225
• Log P: 3.3243554
• 摩尔折射率: 113.9028 cm^3
• 极化性: 39.83285 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.76
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5