(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(3-methoxypropyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 392921
• Molecular Formular: C29H39N3O5
• Molecular Mass: 509.63706
• Monoisotopic Mass: 509.28897136
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCOC)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCCNC(=O)[C@@H]1CN(Cc2ccc(c(c2)OC)OC)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H39N3O5/c1-35-13-5-12-30-28(33)23-15-24(29(34)31-25-10-9-21-6-4-7-22(21)16-25)19-32(18-23)17-20-8-11-26(36-2)27(14-20)37-3/h8-11,14,16,23-24H,4-7,12-13,15,17-19H2,1-3H3,(H,30,33)(H,31,34)/t23-,24+/m0/s1
• InChIKey: HSWLUGAJKASCQM-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(3-methoxypropyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-(3-methoxypropyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-(3-methoxypropyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238874
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14567275
• LogD (pH = 7.4): 1.88297
• Log P: 3.0786753
• Molar Refractivity: 145.6272 cm^3
• Polarizability: 55.594334 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.55
• LOG S: -4.09
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8