N1,N1,N4-trimethyl-N4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-1,4-dicarboxamide

• ChemBase ID: 692216
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(N1CCC(C(=O)N(Cc2cc(n3nccc3)ccc2)C)CC1)N(C)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-22(2)20(27)24-12-8-17(9-13-24)19(26)23(3)15-16-6-4-7-18(14-16)25-11-5-10-21-25/h4-7,10-11,14,17H,8-9,12-13,15H2,1-3H3
• InChIKey: BWELMXWJYSENRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N1,N4-trimethyl-N4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-1,4-dicarboxamide
• IUPAC Traditional name: N1,N1,N4-trimethyl-N4-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine-1,4-dicarboxamide
• Synonyms: N~1~,N~1~,N~4~-trimethyl-N~4~-[3-(1H-pyrazol-1-yl)benzyl]-1,4-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0546248
• LogD (pH = 7.4): 1.0546814
• Log P: 1.0546821
• Molar Refractivity: 105.7012 cm^3
• Polarizability: 40.482357 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.39
• LOG S: -3.08
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4