N-[4-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase ID: 370320
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: C(=O)(Nc1ccc(N2CCC(N[C@H](C(=O)N)Cc3ccccc3)CC2)cc1)C1CCCC1
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C26H34N4O2/c27-25(31)24(18-19-6-2-1-3-7-19)28-22-14-16-30(17-15-22)23-12-10-21(11-13-23)29-26(32)20-8-4-5-9-20/h1-3,6-7,10-13,20,22,24,28H,4-5,8-9,14-18H2,(H2,27,31)(H,29,32)/t24-/m0/s1
• InChIKey: FMZKVESTAKZKCC-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[4-(4-{[(1S)-1-carbamoyl-2-phenylethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• Synonyms: N-(1-{4-[(cyclopentylcarbonyl)amino]phenyl}-4-piperidinyl)-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.477936
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5958174
• LogD (pH = 7.4): 2.1999762
• Log P: 3.527823
• Molar Refractivity: 129.1269 cm^3
• Polarizability: 49.320934 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.87
• LOG S: -3.9
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 8