4-({[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}amino)-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 689532
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(cc(c2c1cccc2)CNC1CCN(C(=O)NCC)CC1)CCC(=O)N
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C20H29N5O2/c1-2-22-20(27)24-10-7-16(8-11-24)23-13-15-14-25(12-9-19(21)26)18-6-4-3-5-17(15)18/h3-6,14,16,23H,2,7-13H2,1H3,(H2,21,26)(H,22,27)
• InChIKey: CIDQEYGNOLLKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}amino)-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-({[1-(2-carbamoylethyl)indol-3-yl]methyl}amino)-N-ethylpiperidine-1-carboxamide
• 别名: 4-({[1-(3-amino-3-oxopropyl)-1H-indol-3-yl]methyl}amino)-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.543568
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.9541838
• LogD (pH = 7.4): -2.2222106
• Log P: 0.26272509
• 摩尔折射率: 105.9397 cm^3
• 极化性: 41.9755 Å^3
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 7