5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

• ChemBase编号: 3064
• 分子式: C23H23ClFN3O3
• 平均质量: 443.8984232
• 单一同位素质量: 443.14119751
• SMILES: Clc1ccc2[nH]c(cc2c1)C(=O)N[C@H](C(=O)N1CCC(O)CC1)Cc1ccc(F)cc1
• Canonical SMILES: OC1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
• InChIKey: YDCGVASFVACWKF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
• 别名: 5-Chloro-1h-Indole-2-Carboxylic Acid [1-(4-Fluorobenzyl)-2-(4-Hydroxypiperidin-1yl)-2-Oxoethyl]Amide

登记号

• PubChem SID: 46508116; 160966510
• PubChem CID: 444746

理论计算性质

JChem

• Acid pKa: 12.236682
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4746149
• LogD (pH = 7.4): 2.4746094
• Log P: 2.4746149
• 摩尔折射率: 116.5557 cm^3
• 极化性: 45.34294 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.97
• LOG S: -4.3
• 溶解度: 2.23e-02 g/l

详细说明

DrugBank - DB03383

Drug information: experimental