1-(carbamoylmethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 525761
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H25N5O2/c1-10-13(11(2)19-18-10)5-6-17-15(22)12-4-3-7-20(8-12)9-14(16)21/h12H,3-9H2,1-2H3,(H2,16,21)(H,17,22)(H,18,19)
• InChIKey: KMTXQMYWNVEQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.011368
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9449894
• LogD (pH = 7.4): -1.2636883
• Log P: -0.8447885
• Molar Refractivity: 85.6379 cm^3
• Polarizability: 32.317513 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.56
• LOG S: -2.27
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 6