6-{[1-(4-acetylpiperazin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carboxylic acid

• ChemBase编号: 475826
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)C)CCN(CC(Oc2ncc(C(=O)O)cc2)CCC=C)CC1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)C(=O)O)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H25N3O4/c1-3-4-5-16(13-20-8-10-21(11-9-20)14(2)22)25-17-7-6-15(12-19-17)18(23)24/h3,6-7,12,16H,1,4-5,8-11,13H2,2H3,(H,23,24)
• InChIKey: MHVCLQTUYQDEQH-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-3-carboxylic acid
• IUPAC传统名: 6-{[1-(4-acetylpiperazin-1-yl)hex-5-en-2-yl]oxy}pyridine-3-carboxylic acid
• 别名: 6-({1-[(4-acetylpiperazin-1-yl)methyl]pent-4-en-1-yl}oxy)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6124432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.178468
• LogD (pH = 7.4): -1.5505488
• Log P: -1.1820436
• 摩尔折射率: 94.4633 cm^3
• 极化性: 36.327988 Å^3
• 极化表面积: 82.97 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: 1
• Log P: 1.77
• LOG S: -3.25
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 8