N,1,3-trimethyl-N-{2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 534606
• Molecular Formular: C29H34N6O
• Molecular Mass: 482.61986
• Monoisotopic Mass: 482.27940974
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c4nccnc4ccc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C(C1CCN(CC1)Cc1cccc2c1nccn2)Cc1ccccc1)C
• InChI: InChI=1S/C29H34N6O/c1-21-18-27(34(3)32-21)29(36)33(2)26(19-22-8-5-4-6-9-22)23-12-16-35(17-13-23)20-24-10-7-11-25-28(24)31-15-14-30-25/h4-11,14-15,18,23,26H,12-13,16-17,19-20H2,1-3H3
• InChIKey: ZOEDFVOHVYFELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-{2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N,2,5-trimethyl-N-{2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl}pyrazole-3-carboxamide
• Synonyms: N,1,3-trimethyl-N-{2-phenyl-1-[1-(5-quinoxalinylmethyl)-4-piperidinyl]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2702556
• LogD (pH = 7.4): 1.9438255
• Log P: 3.3610835
• Molar Refractivity: 153.6141 cm^3
• Polarizability: 55.81025 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.98
• LOG S: -4.85
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7