4-{[1-(4-acetylpiperazin-1-yl)hex-5-en-2-yl]oxy}-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 449368
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(OC(CN2CCN(C(=O)C)CC2)CCC=C)ccnc1OC)C#N
• Canonical SMILES: C=CCCC(Oc1ccnc(c1C#N)OC)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H26N4O3/c1-4-5-6-16(14-22-9-11-23(12-10-22)15(2)24)26-18-7-8-21-19(25-3)17(18)13-20/h4,7-8,16H,1,5-6,9-12,14H2,2-3H3
• InChIKey: RQMLYJMXBWZQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-acetylpiperazin-1-yl)hex-5-en-2-yl]oxy}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{[1-(4-acetylpiperazin-1-yl)hex-5-en-2-yl]oxy}-2-methoxypyridine-3-carbonitrile
• 别名: 4-({1-[(4-acetylpiperazin-1-yl)methyl]pent-4-en-1-yl}oxy)-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.28465933
• LogD (pH = 7.4): 1.4289527
• Log P: 1.5076898
• 摩尔折射率: 99.3919 cm^3
• 极化性: 38.337288 Å^3
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.41
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 8