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

• ChemBase ID: 689532
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}amino)-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-({[1-(2-carbamoylethyl)indol-3-yl]methyl}amino)-N-ethylpiperidine-1-carboxamide
• Synonyms: 4-({[1-(3-amino-3-oxopropyl)-1H-indol-3-yl]methyl}amino)-N-ethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.543568
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9541838
• LogD (pH = 7.4): -2.2222106
• Log P: 0.26272509
• Molar Refractivity: 105.9397 cm^3
• Polarizability: 41.9755 Å^3
• Polar Surface Area: 92.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.77
• LOG S: -2.57
• Polar Surface Area: 92.39 Å^2
• Rotatable Bonds: 7