(3R,5R)-1-benzyl-N-butyl-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 658547
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCCC1)Cc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-2-3-11-23-22(26)21-14-20(16-24-12-7-8-13-24)17-25(18-21)15-19-9-5-4-6-10-19/h4-6,9-10,20-21H,2-3,7-8,11-18H2,1H3,(H,23,26)/t20-,21-/m1/s1
• InChIKey: BRWOOUHDONSREN-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-1-benzyl-N-butyl-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-1-benzyl-N-butyl-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5R)-1-benzyl-N-butyl-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.18217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6942523
• LogD (pH = 7.4): -0.057379805
• Log P: 2.968688
• Molar Refractivity: 108.9904 cm^3
• Polarizability: 42.62092 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -2.53
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6