N-(4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)cyclopentanecarboxamide

• ChemBase ID: 320981
• Molecular Formular: C27H38N6O
• Molecular Mass: 462.63022
• Monoisotopic Mass: 462.31070987
• SMILES: c1(N2CCN(C3CCN(c4ccc(NC(=O)C5CCCC5)cc4)CC3)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C27H38N6O/c1-20-19-28-21(2)26(29-20)33-17-15-32(16-18-33)25-11-13-31(14-12-25)24-9-7-23(8-10-24)30-27(34)22-5-3-4-6-22/h7-10,19,22,25H,3-6,11-18H2,1-2H3,(H,30,34)
• InChIKey: PLMJEHCMCHSTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)cyclopentanecarboxamide
• Synonyms: N-(4-{4-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-1-piperidinyl}phenyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575061
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7532821
• LogD (pH = 7.4): 2.5145824
• Log P: 3.1748326
• Molar Refractivity: 139.1332 cm^3
• Polarizability: 52.099743 Å^3
• Polar Surface Area: 64.6 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: 3.22
• LOG S: -6.75
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5