3-cyclohexyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid

• ChemBase编号: 5213
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: C1COCCN1C(=O)Cn1c2cc(C(=O)O)ccc2c(C2CCCCC2)c1c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)Cn1c2cc(ccc2c(c1c1ccccc1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
• InChIKey: ZKEZEXYKYHYIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid
• IUPAC传统名: 3-cyclohexyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
• 别名: 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID

登记号

• PubChem SID: 160968642; 99444041
• PubChem CID: 4369534

理论计算性质

JChem

• Acid pKa: 3.8990693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9287825
• LogD (pH = 7.4): 1.321303
• Log P: 4.535375
• 摩尔折射率: 127.2774 cm^3
• 极化性: 51.27625 Å^3
• 极化表面积: 71.77 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: 4.75
• LOG S: -5.53
• 溶解度: 1.33e-03 g/l

详细说明

DrugBank - DB07570

Drug information: experimental