6-{[1-(4-acetylpiperazin-1-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile

• ChemBase编号: 722398
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)C)CCN(CC(Oc2nc(C#N)ccc2)CCC=C)CC1
• Canonical SMILES: C=CCCC(Oc1cccc(n1)C#N)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H24N4O2/c1-3-4-7-17(24-18-8-5-6-16(13-19)20-18)14-21-9-11-22(12-10-21)15(2)23/h3,5-6,8,17H,1,4,7,9-12,14H2,2H3
• InChIKey: DIWSDVXBHOCGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(4-acetylpiperazin-1-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• IUPAC传统名: 6-{[1-(4-acetylpiperazin-1-yl)hex-5-en-2-yl]oxy}pyridine-2-carbonitrile
• 别名: 6-({1-[(4-acetylpiperazin-1-yl)methyl]pent-4-en-1-yl}oxy)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5378765
• LogD (pH = 7.4): 1.9044986
• Log P: 2.0512114
• 摩尔折射率: 92.5567 cm^3
• 极化性: 35.81274 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 7