3-methyl-7-[1-(propan-2-yl)piperidine-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 598979
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)22-7-4-15(5-8-22)19(24)23-9-6-17-16(12-23)11-21-14(3)18(17)10-20/h11,13,15H,4-9,12H2,1-3H3
• InChIKey: COEJEVQELVWFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-(propan-2-yl)piperidine-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 7-(1-isopropylpiperidine-4-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-[(1-isopropylpiperidin-4-yl)carbonyl]-3-methyl-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): -2.1241853
• LogD (pH = 7.4): -0.7151578
• Log P: 1.2112281
• 摩尔折射率: 95.2314 cm^3
• 极化性: 36.396416 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.42
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2