4-(4-{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde

• ChemBase编号: 1823
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1C(=O)[C@@H](c2ccccc12)Cc1ccc(cc1)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)c1ccc(cc1)C[C@H]1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m1/s1
• InChIKey: AZGZGRJOCKSSHA-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(4-{[(3R)-2-oxo-1,3-dihydroindol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde
• 别名: SU4984

登记号

• PubChem SID: 46508294; 160965278
• PubChem CID: 17754180

理论计算性质

JChem

• Acid pKa: 13.2957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3238478
• LogD (pH = 7.4): 2.3267307
• Log P: 2.3267682
• 摩尔折射率: 99.1148 cm^3
• 极化性: 36.735573 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.29
• LOG S: -3.5
• 溶解度: 1.05e-01 g/l

详细说明

DrugBank - DB02058

Drug information: experimental