1-[3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]-4-(pyrrolidin-1-yl)pyridin-1-ium chloride

• ChemBase编号: 83651
• 分子式: C19H21ClN2O
• 平均质量: 328.83584
• 单一同位素质量: 328.13424098
• SMILES: [n+]1(ccc(cc1)N1CCCC1)/C=C/C(=O)c1ccc(cc1)C.[Cl-]
• Canonical SMILES: O=C(c1ccc(cc1)C)/C=C/[n+]1ccc(cc1)N1CCCC1.[Cl-]
• InChI: InChI=1S/C19H21N2O.ClH/c1-16-4-6-17(7-5-16)19(22)10-15-20-13-8-18(9-14-20)21-11-2-3-12-21;/h4-10,13-15H,2-3,11-12H2,1H3;1H/q+1;/p-1
• InChIKey: QQPMORKTLNOSBF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]-4-(pyrrolidin-1-yl)pyridin-1-ium chloride
• IUPAC传统名: 1-[3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]-4-(pyrrolidin-1-yl)pyridin-1-ium chloride
• 别名: 1-(4-methylphenyl)-3-(4-tetrahydro-1H-pyrrol-1-ylpyridinium-1-yl)prop-2-en-1-one chloride

登记号

• MDL号: MFCD00126527
• PubChem SID: 162070768
• PubChem CID: 5709286

理论计算性质

• Acid pKa: 12.958337
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.47548115
• LogD (pH = 7.4): -0.47548017
• Log P: -0.47548044
• 摩尔折射率: 91.8922 cm^3
• 极化性: 34.2395 Å^3
• 极化表面积: 24.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true