1-(carbamoylmethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 757642
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(CC(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N4O2/c23-21(27)14-26-10-4-7-17(13-26)22(28)24-18-8-3-6-15(11-18)20-12-16-5-1-2-9-19(16)25-20/h1-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,(H2,23,27)(H,24,28)
• InChIKey: GOQDTAALCUCYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759099
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.22907479
• LogD (pH = 7.4): 1.8535737
• Log P: 2.1905186
• Molar Refractivity: 110.5003 cm^3
• Polarizability: 44.4546 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: 1.81
• LOG S: -3.49
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5