1-ethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-indole-5-carboxamide

• ChemBase编号: 553774
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(c2c(cc1)cc(C(=O)NCC1(N3CCOCC3)CCCC1)cc2)CC
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H29N3O2/c1-2-23-10-7-17-15-18(5-6-19(17)23)20(25)22-16-21(8-3-4-9-21)24-11-13-26-14-12-24/h5-7,10,15H,2-4,8-9,11-14,16H2,1H3,(H,22,25)
• InChIKey: IJQBDLYPEQDSML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-indole-5-carboxamide
• IUPAC传统名: 1-ethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}indole-5-carboxamide
• 别名: 1-ethyl-N-[(1-morpholin-4-ylcyclopentyl)methyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.962578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2707107
• LogD (pH = 7.4): 2.6522107
• Log P: 2.8054228
• 摩尔折射率: 104.1613 cm^3
• 极化性: 41.153313 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.85
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5