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

• ChemBase ID: 446413
• Molecular Formular: C22H35N3O
• Molecular Mass: 357.5328
• Monoisotopic Mass: 357.27801276
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C22H35N3O/c1-18(2)13-23-22(26)21-12-20(15-24-10-6-7-11-24)16-25(17-21)14-19-8-4-3-5-9-19/h3-5,8-9,18,20-21H,6-7,10-17H2,1-2H3,(H,23,26)/t20-,21-/m1/s1
• InChIKey: ODLAIPYSSUUJNT-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.17229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7738483
• LogD (pH = 7.4): -0.1369756
• Log P: 2.8890922
• Molar Refractivity: 108.861 cm^3
• Polarizability: 42.62092 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: 3.42
• LOG S: -2.41
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6