N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 595703
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: [C@H]1(NC(=O)C2CCN(CC2)C(C)C)[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)C1CCN(CC1)C(C)C)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-13(2)23-10-8-15(9-11-23)20(25)22-19-17-7-5-4-6-16(17)12-18(19)21-14(3)24/h4-7,13,15,18-19H,8-12H2,1-3H3,(H,21,24)(H,22,25)/t18-,19-/m1/s1
• InChIKey: RWGNZOZVDASRKI-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-1-isopropylpiperidine-4-carboxamide
• Synonyms: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-1-isopropyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.94603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0152078
• LogD (pH = 7.4): -0.6987552
• Log P: 1.359155
• Molar Refractivity: 98.9125 cm^3
• Polarizability: 38.58904 Å^3
• Polar Surface Area: 61.44 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: 2.88
• LOG S: -4.16
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4