4-(piperidin-1-yl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)butan-1-one

• ChemBase编号: 774934
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CCCN2CCCCC2)Cc2c(CC1)nccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)CCCN1CCCCC1
• InChI: InChI=1S/C17H25N3O/c21-17(7-5-12-19-10-2-1-3-11-19)20-13-8-16-15(14-20)6-4-9-18-16/h4,6,9H,1-3,5,7-8,10-14H2
• InChIKey: OGFFTVUFBMWOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)butan-1-one
• IUPAC传统名: 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-(piperidin-1-yl)butan-1-one
• 别名: 6-[4-(1-piperidinyl)butanoyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1146646
• LogD (pH = 7.4): -0.7214689
• Log P: 1.261115
• 摩尔折射率: 84.4722 cm^3
• 极化性: 32.800896 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4