6-[4-(piperidin-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 551661
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)Cc2c(CC1)nccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H25N3O/c25-21(24-14-10-20-19(16-24)5-4-11-22-20)18-8-6-17(7-9-18)15-23-12-2-1-3-13-23/h4-9,11H,1-3,10,12-16H2
• InChIKey: PRAHFHYUVWYUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(piperidin-1-ylmethyl)benzoyl]-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-[4-(piperidin-1-ylmethyl)benzoyl]-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-[4-(1-piperidinylmethyl)benzoyl]-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): -0.55497646
• LogD (pH = 7.4): 1.0863189
• Log P: 2.6395137
• 摩尔折射率: 100.802 cm^3
• 极化性: 38.49802 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3