(2E)-3-(4-hydroxyphenyl)-N-(2-{2-[1-(13C,2H3)methylpiperidin-2-yl]ethyl}phenyl)prop-2-enamide

• ChemBase编号: 174288
• 分子式: C23H28N2O2
• 平均质量: 365.47327484
• 单一同位素质量: 365.21843298
• SMILES: N1(C(CCCC1)CCc1c(cccc1)NC(=O)/C=C/c1ccc(cc1)O)[13CH3]
• Canonical SMILES: O=C(Nc1ccccc1CCC1CCCCN1[13CH3])/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C23H28N2O2/c1-25-17-5-4-7-20(25)13-12-19-6-2-3-8-22(19)24-23(27)16-11-18-9-14-21(26)15-10-18/h2-3,6,8-11,14-16,20,26H,4-5,7,12-13,17H2,1H3,(H,24,27)/b16-11+/i1+1
• InChIKey: ATWQNFCHQINGLW-RPCWLZQTSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-hydroxyphenyl)-N-(2-{2-[1-(^1^3C,^2H₃)methylpiperidin-2-yl]ethyl}phenyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(4-hydroxyphenyl)-N-(2-{2-[1-(^1^3C,^2H₃)methylpiperidin-2-yl]ethyl}phenyl)prop-2-enamide
• 别名: (2E)-N-[2-[2-(1-Methyl-2-piperidinyl)ethyl]phenyl]-3-(4-hydroxyphenyl)-2-propenamide-13C,d3

登记号

• PubChem SID: 164230198
• PubChem CID: 71750578

理论计算性质

• Acid pKa: 9.149442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4780003
• LogD (pH = 7.4): 2.792828
• Log P: 4.1228213
• 摩尔折射率: 113.029 cm^3
• 极化性: 42.554863 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M326357

A labelled 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.