1-({methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase ID: 777702
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(cc([nH]1)CN(C(=O)CN1CCC(C(=O)N)CC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1CCC(CC1)C(=O)N)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-23(18(25)13-24-9-7-15(8-10-24)19(20)26)12-16-11-17(22-21-16)14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H2,20,26)(H,21,22)
• InChIKey: NRYGROXCLWJIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-({methyl[(5-phenyl-2H-pyrazol-3-yl)methyl]carbamoyl}methyl)piperidine-4-carboxamide
• Synonyms: 1-(2-{methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1123495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4661767
• LogD (pH = 7.4): 0.18401103
• Log P: 0.55646425
• Molar Refractivity: 100.8341 cm^3
• Polarizability: 39.710026 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -3.14
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 6