N-{4-[4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide

• ChemBase ID: 517602
• Molecular Formular: C29H36N6O
• Molecular Mass: 484.63574
• Monoisotopic Mass: 484.2950598
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(CC2)NCCN2CC(c3c(C)cccc3)CC2)cc1
• Canonical SMILES: O=C(c1cnccn1)Nc1ccc(cc1)N1CCC(CC1)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C29H36N6O/c1-22-4-2-3-5-27(22)23-10-16-34(21-23)19-15-31-24-11-17-35(18-12-24)26-8-6-25(7-9-26)33-29(36)28-20-30-13-14-32-28/h2-9,13-14,20,23-24,31H,10-12,15-19,21H2,1H3,(H,33,36)
• InChIKey: NBGZMUVGLGNZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide
• IUPAC Traditional name: N-{4-[4-({2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}amino)piperidin-1-yl]phenyl}pyrazine-2-carboxamide
• Synonyms: N-{4-[4-({2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}amino)-1-piperidinyl]phenyl}-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.159925
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.384733
• LogD (pH = 7.4): 0.5613409
• Log P: 3.2040784
• Molar Refractivity: 146.6586 cm^3
• Polarizability: 55.43854 Å^3
• Polar Surface Area: 73.39 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 3.99
• LOG S: -5.23
• Polar Surface Area: 73.39 Å^2