(3R,5R)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 589464
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1ccc(cc1)O
• Canonical SMILES: CC(CNC(=O)[C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)12-23-22(27)20-11-19(14-24-9-3-4-10-24)15-25(16-20)13-18-5-7-21(26)8-6-18/h5-8,17,19-20,26H,3-4,9-16H2,1-2H3,(H,23,27)/t19-,20-/m1/s1
• InChIKey: RZHFHIMSMHDGDU-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5R)-1-(4-hydroxybenzyl)-N-isobutyl-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.340344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8133736
• LogD (pH = 7.4): -0.16875082
• Log P: 1.7486925
• Molar Refractivity: 110.8419 cm^3
• Polarizability: 43.203945 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -2.17
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6