6-methyl-5-{5-[4-(piperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 856585
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(on1)c1ccc(N2CCCCC2)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(cc1)N1CCCCC1)CCNC2
• InChI: InChI=1S/C22H25N5O/c1-15-20(19-9-10-23-13-17(19)14-24-15)21-25-22(28-26-21)16-5-7-18(8-6-16)27-11-3-2-4-12-27/h5-8,14,23H,2-4,9-13H2,1H3
• InChIKey: BIQVMOCDVJJDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[4-(piperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[4-(piperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[4-(1-piperidinyl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6069192
• LogD (pH = 7.4): 2.1746745
• Log P: 3.7209089
• 摩尔折射率: 132.7496 cm^3
• 极化性: 42.728065 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.87
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3