1-(carbamoylmethyl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 852444
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C1(C(=O)NCc2c3c([nH]cc3)ccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H22N4O2/c18-16(22)11-21-8-2-4-13(10-21)17(23)20-9-12-3-1-5-15-14(12)6-7-19-15/h1,3,5-7,13,19H,2,4,8-11H2,(H2,18,22)(H,20,23)
• InChIKey: XETVMZBYBCBUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499036
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7639935
• LogD (pH = 7.4): -0.08696403
• Log P: 0.33019683
• Molar Refractivity: 88.5408 cm^3
• Polarizability: 35.315044 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: 1.02
• LOG S: -2.37
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5