3-methyl-7-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 318562
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2c(CN(CCC(=O)N3CC(CCC3)C)CC2)cnc1C)C#N
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C19H26N4O/c1-14-4-3-7-23(12-14)19(24)6-9-22-8-5-17-16(13-22)11-21-15(2)18(17)10-20/h11,14H,3-9,12-13H2,1-2H3
• InChIKey: WQMYOIWEWLYENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 3-methyl-7-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 3-methyl-7-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2395275
• LogD (pH = 7.4): 0.53094554
• Log P: 1.2950696
• 摩尔折射率: 95.0797 cm^3
• 极化性: 36.320244 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.51
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3