(3S,5R)-N5-(2,3-dihydro-1H-inden-5-yl)-N3,N3-dimethyl-1-(naphthalen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 824186
• Molecular Formular: C29H33N3O2
• Molecular Mass: 455.59122
• Monoisotopic Mass: 455.25727731
• SMILES: [C@H]1(C(=O)N(C)C)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(C(=O)[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C29H33N3O2/c1-31(2)29(34)26-15-25(28(33)30-27-13-12-22-8-5-9-24(22)16-27)18-32(19-26)17-20-10-11-21-6-3-4-7-23(21)14-20/h3-4,6-7,10-14,16,25-26H,5,8-9,15,17-19H2,1-2H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: PAHFFBIZGIVLTF-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2189547
• LogD (pH = 7.4): 2.5329916
• Log P: 4.5941863
• Molar Refractivity: 138.1388 cm^3
• Polarizability: 53.728542 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 6.0
• LOG S: -5.57
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5