(2E)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}-3-phenylprop-2-enamide

• ChemBase编号: 174289
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1(C(CCCC1)CCc1c(cccc1)NC(=O)/C=C/c1ccccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC1CCCCN1C)/C=C/c1ccccc1
• InChI: InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/b17-14+
• InChIKey: UXIPFQUBOVWAQW-SAPNQHFASA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}-3-phenylprop-2-enamide
• 别名: (2E)-N-[2-[2-(1-Methyl-2-piperidinyl)ethyl]phenyl]-3-phenyl-2-propenamide

登记号

• CAS号: 951155-18-3
• PubChem SID: 164230199
• PubChem CID: 9928286

理论计算性质

• Acid pKa: 14.655109
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.777016
• LogD (pH = 7.4): 3.082852
• Log P: 5.155148
• 摩尔折射率: 111.0481 cm^3
• 极化性: 41.987263 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M326360

An intermediate in the preparation of cinnamylpyridinium arenesulfonate salts. The compound may be used as a 5-HT2 antagonist for treating 5-HT2-related diseases such as haemorrhoids, for example.