(2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}prop-2-enamide

• ChemBase编号: 174285
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(CCCC1)CCc1c(cccc1)NC(=O)/C=C/c1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(/C=C/C(=O)Nc2ccccc2CCC2CCCCN2C)ccc1O
• InChI: InChI=1S/C24H30N2O3/c1-26-16-6-5-8-20(26)13-12-19-7-3-4-9-21(19)25-24(28)15-11-18-10-14-22(27)23(17-18)29-2/h3-4,7,9-11,14-15,17,20,27H,5-6,8,12-13,16H2,1-2H3,(H,25,28)/b15-11+
• InChIKey: MHMCLOWOLMUORZ-RVDMUPIBSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}prop-2-enamide
• 别名: (2E)-N-[2-[2-(1-Methyl-2-piperidinyl)ethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)-2-propenamide

登记号

• PubChem SID: 164230195
• PubChem CID: 68004376

理论计算性质

• Acid pKa: 10.032057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3175272
• LogD (pH = 7.4): 2.6270506
• Log P: 4.227758
• 摩尔折射率: 119.4922 cm^3
• 极化性: 45.057667 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M326350

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.