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

• ChemBase ID: 854222
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H27N5O2/c1-11-14(12(2)20-19-11)6-3-7-18-16(23)13-5-4-8-21(9-13)10-15(17)22/h13H,3-10H2,1-2H3,(H2,17,22)(H,18,23)(H,19,20)
• InChIKey: KGLQOGRLYYGCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037596
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5004725
• LogD (pH = 7.4): -0.81912035
• Log P: -0.4002198
• Molar Refractivity: 90.2389 cm^3
• Polarizability: 34.152927 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.18
• LOG S: -2.7
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 7