1-(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 586065
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(N(C)C)cncc1OC(CN1CCC(C(=O)O)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1cncc(n1)N(C)C)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-4-5-6-15(13-22-9-7-14(8-10-22)18(23)24)25-17-12-19-11-16(20-17)21(2)3/h4,11-12,14-15H,1,5-10,13H2,2-3H3,(H,23,24)
• InChIKey: LNVOTHOJVOKQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.534379
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4405328
• LogD (pH = 7.4): -0.44479206
• Log P: -0.43810987
• 摩尔折射率: 97.8529 cm^3
• 极化性: 37.222492 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.85
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 9