N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopentanecarboxamide

• ChemBase ID: 350587
• Molecular Formular: C27H38N6O
• Molecular Mass: 462.63022
• Monoisotopic Mass: 462.31070987
• SMILES: N1(c2ncccn2)CC(CNC2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C27H38N6O/c34-26(22-6-1-2-7-22)31-24-8-10-25(11-9-24)32-17-12-23(13-18-32)30-19-21-5-3-16-33(20-21)27-28-14-4-15-29-27/h4,8-11,14-15,21-23,30H,1-3,5-7,12-13,16-20H2,(H,31,34)
• InChIKey: MQAUYLXWWBSYOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• IUPAC Traditional name: N-{4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}amino)piperidin-1-yl]phenyl}cyclopentanecarboxamide
• Synonyms: N-{4-[4-({[1-(2-pyrimidinyl)-3-piperidinyl]methyl}amino)-1-piperidinyl]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575066
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5657096
• LogD (pH = 7.4): 0.98426545
• Log P: 3.8070512
• Molar Refractivity: 139.3863 cm^3
• Polarizability: 52.256702 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.23
• LOG S: -6.77
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7