(3R,5R)-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 346447
• Molecular Formular: C26H37N3O
• Molecular Mass: 407.59148
• Monoisotopic Mass: 407.29366282
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](CN2CCCC2)CN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C26H37N3O/c1-20(2)15-27-26(30)25-14-22(17-28-11-5-6-12-28)18-29(19-25)16-21-9-10-23-7-3-4-8-24(23)13-21/h3-4,7-10,13,20,22,25H,5-6,11-12,14-19H2,1-2H3,(H,27,30)/t22-,25-/m1/s1
• InChIKey: CRSBZXGORLZHEH-RCZVLFRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5R)-N-isobutyl-1-(2-naphthylmethyl)-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.123182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8978554
• LogD (pH = 7.4): 0.70769304
• Log P: 3.8785691
• Molar Refractivity: 125.3112 cm^3
• Polarizability: 50.189243 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.6
• LOG S: -3.35
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6