N-cyclopentyl-4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase ID: 362921
• Molecular Formular: C27H33N5O
• Molecular Mass: 443.58382
• Monoisotopic Mass: 443.2685107
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(N(Cc3cc4nccnc4cc3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C27H33N5O/c1-31(19-20-6-11-25-26(18-20)29-15-14-28-25)23-12-16-32(17-13-23)24-9-7-21(8-10-24)27(33)30-22-4-2-3-5-22/h6-11,14-15,18,22-23H,2-5,12-13,16-17,19H2,1H3,(H,30,33)
• InChIKey: DJDHEDAYIMCBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC Traditional name: N-cyclopentyl-4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}benzamide
• Synonyms: N-cyclopentyl-4-{4-[methyl(6-quinoxalinylmethyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793375
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22457446
• LogD (pH = 7.4): 1.5724093
• Log P: 3.5874197
• Molar Refractivity: 132.331 cm^3
• Polarizability: 51.816135 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -5.84
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6