3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 4678
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c12ccccc1[nH]c(=O)c(c2)c1[nH]c2c(c1)cc(cc2)CN1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)
• InChIKey: KBIHHEGEALBUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-quinolin-2-one
• 别名: 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE

登记号

• PubChem SID: 160968110; 99443496
• PubChem CID: 10156987

理论计算性质

JChem

• Acid pKa: 11.763629
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.461558
• LogD (pH = 7.4): -1.6387439
• Log P: 2.7711842
• 摩尔折射率: 119.4378 cm^3
• 极化性: 46.302876 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.41
• LOG S: -4.74
• 溶解度: 7.09e-03 g/l

详细说明

DrugBank - DB07025

Drug information: experimental