1-[(3-methoxyphenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

• ChemBase编号: 5602
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1cc2c(cc1)cc(n2Cc1cccc(c1)OC)C(=O)NC1CCN(CC1)C(C)C
• Canonical SMILES: COc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)
• InChIKey: GIPCBGDQVGKMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
• IUPAC传统名: N-(1-isopropylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxamide
• 别名: N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE

登记号

• PubChem SID: 99444444; 160969030
• PubChem CID: 6540267

理论计算性质

JChem

• Acid pKa: 15.958089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38894707
• LogD (pH = 7.4): 1.9078825
• Log P: 3.6569924
• 摩尔折射率: 121.5881 cm^3
• 极化性: 47.811592 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.54
• LOG S: -4.99
• 溶解度: 4.17e-03 g/l

详细说明

DrugBank - DB07973

Drug information: experimental