4-amino-5-chloro-N-[(4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide hydrate

• ChemBase编号: 179692
• 分子式: C23H31ClFN3O5
• 平均质量: 483.9607432
• 单一同位素质量: 483.19362701
• SMILES: c1(C(=O)N[C@@H]2C(CN(CC2)CCCOc2ccc(F)cc2)OC)c(cc(c(c1)Cl)N)OC.O
• Canonical SMILES: COC1CN(CCCOc2ccc(cc2)F)CC[C@@H]1NC(=O)c1cc(Cl)c(cc1OC)N.O
• InChI: InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2/t20-,22?;/m0./s1
• InChIKey: QBYYXIDJOFZORM-CNAJMHLNSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-chloro-N-[(4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide hydrate
• IUPAC传统名: 4-amino-5-chloro-N-[(4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide hydrate
• 别名: Alimix; Arcasin; Cipril; Cyprid; Fisiogastrol; Kelosal; Kinet; Prepulsid; Propulsin; Propulsid; Pulsitil; Trautil; Cisapride

登记号

• CAS号: 81098-60-4
• PubChem SID: 164235602
• PubChem CID: 51052073

理论计算性质

• Acid pKa: 14.575678
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1796145
• LogD (pH = 7.4): 1.5941783
• Log P: 2.4913588
• 摩尔折射率: 122.9349 cm^3
• 极化性: 46.752495 Å^3
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: 5HT(4) agonist

产品相关信息

• 成盐信息: H2O
• 应用领域: Increases gastrointestinal motility (prokinetic agent); Stimulates gut smooth muscle; Used in the management of GI reflux, dyspepsia

参考文献

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