1-(carbamoylmethyl)-N-[(5-chloro-1H-indol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 380881
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: [nH]1c(cc2c1ccc(c2)Cl)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H21ClN4O2/c18-13-1-2-15-12(7-13)8-14(21-15)9-20-17(24)11-3-5-22(6-4-11)10-16(19)23/h1-2,7-8,11,21H,3-6,9-10H2,(H2,19,23)(H,20,24)
• InChIKey: KOPCQAZAXIRVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[(5-chloro-1H-indol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[(5-chloro-1H-indol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[(5-chloro-1H-indol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789434
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1375707
• LogD (pH = 7.4): 0.4268507
• Log P: 0.6983352
• Molar Refractivity: 93.3771 cm^3
• Polarizability: 37.18169 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.73
• LOG S: -2.37
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5