(3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide

• ChemBase ID: 652217
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: [C@H]1(C(=O)N(C)C)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N(C)C)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H25N3O2/c1-21(2)18(23)15-8-14(10-19-11-15)17(22)20-16-7-6-12-4-3-5-13(12)9-16/h6-7,9,14-15,19H,3-5,8,10-11H2,1-2H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: JHVRYKNKJQQNDF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-N3,N3-dimethylpiperidine-3,5-dicarboxamide
• Synonyms: (3S,5R)-N'-(2,3-dihydro-1H-inden-5-yl)-N,N-dimethyl-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.4971886
• Molar Refractivity: 91.7813 cm^3
• Polarizability: 34.744473 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.283205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5376582
• LogD (pH = 7.4): -0.06126115

供应商提供(Chembridge)

• Log P: 2.5
• LOG S: -3.0
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2