3-[4-(3-methylphenyl)piperazin-1-yl]-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)propan-1-one

• ChemBase编号: 617829
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)Cc2c(CC1)nccc2
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C22H28N4O/c1-18-4-2-6-20(16-18)25-14-12-24(13-15-25)10-8-22(27)26-11-7-21-19(17-26)5-3-9-23-21/h2-6,9,16H,7-8,10-15,17H2,1H3
• InChIKey: QQXIQPKBPPQCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)propan-1-one
• IUPAC传统名: 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 6-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20717357
• LogD (pH = 7.4): 1.5850856
• Log P: 2.3737488
• 摩尔折射率: 109.165 cm^3
• 极化性: 41.62319 Å^3
• 极化表面积: 39.68 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: 2.48
• LOG S: -2.67
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4