(2S)-2-{[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}propanamide

• ChemBase ID: 554902
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C1(C(=O)N[C@H](C(=O)N)C)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H](C(=O)N)NC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C18H25N3O2/c1-13(16(19)22)20-17(23)18(21-9-5-2-6-10-21)11-14-7-3-4-8-15(14)12-18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,19,22)(H,20,23)/t13-/m0/s1
• InChIKey: VDTMZFLHKXUKPU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}propanamide
• IUPAC Traditional name: (2S)-2-{[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]formamido}propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-2-(1-piperidinyl)-2-indanecarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.723669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7973494
• LogD (pH = 7.4): 0.9415874
• Log P: 1.5159943
• Molar Refractivity: 89.7215 cm^3
• Polarizability: 34.908382 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -3.16
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4