1-(carbamoylmethyl)-N-[3-(1H-indazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 861730
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C18H25N5O2/c19-17(24)13-22-10-6-14(7-11-22)18(25)20-8-3-9-23-16-5-2-1-4-15(16)12-21-23/h1-2,4-5,12,14H,3,6-11,13H2,(H2,19,24)(H,20,25)
• InChIKey: KXJPTQUGWDCWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[3-(1H-indazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[3-(indazol-1-yl)propyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[3-(1H-indazol-1-yl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.176447
• LogD (pH = 7.4): -0.61201185
• Log P: -0.3405272
• Molar Refractivity: 107.1812 cm^3
• Polarizability: 38.108356 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -2.02
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7