1-{[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]amino}cyclopentane-1-carboxamide

• ChemBase ID: 502591
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC1(C(=O)N)CCCC1)O
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CNC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)18-8-6-17(7-9-18)14-25-13-5-12-22(28,20(25)27)15-24-21(19(23)26)10-3-4-11-21/h6-9,16,24,28H,3-5,10-15H2,1-2H3,(H2,23,26)
• InChIKey: WSAKQAIRUZQZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]amino}cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-[({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]cyclopentane-1-carboxamide
• Synonyms: 1-({[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}amino)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448658
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.46227732
• LogD (pH = 7.4): 1.2637091
• Log P: 2.152496
• Molar Refractivity: 109.1001 cm^3
• Polarizability: 42.818455 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.61
• LOG S: -3.4
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7