N-{4-[4-(4-phenylazepan-1-yl)piperidin-1-yl]phenyl}pyrazine-2-carboxamide

• ChemBase ID: 331075
• Molecular Formular: C28H33N5O
• Molecular Mass: 455.59452
• Monoisotopic Mass: 455.2685107
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(N3CCC(c4ccccc4)CCC3)CC2)cc1
• Canonical SMILES: O=C(c1nccnc1)Nc1ccc(cc1)N1CCC(CC1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H33N5O/c34-28(27-21-29-15-16-30-27)31-24-8-10-25(11-9-24)33-19-13-26(14-20-33)32-17-4-7-23(12-18-32)22-5-2-1-3-6-22/h1-3,5-6,8-11,15-16,21,23,26H,4,7,12-14,17-20H2,(H,31,34)
• InChIKey: RYKGRNYJLHZBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(4-phenylazepan-1-yl)piperidin-1-yl]phenyl}pyrazine-2-carboxamide
• IUPAC Traditional name: N-{4-[4-(4-phenylazepan-1-yl)piperidin-1-yl]phenyl}pyrazine-2-carboxamide
• Synonyms: N-{4-[4-(4-phenyl-1-azepanyl)-1-piperidinyl]phenyl}-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.162237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38506526
• LogD (pH = 7.4): 1.0907696
• Log P: 3.7651958
• Molar Refractivity: 138.172 cm^3
• Polarizability: 52.14917 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -6.31
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5