(3R,5R)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 840123
• Molecular Formular: C19H35N3O2
• Molecular Mass: 337.5001
• Monoisotopic Mass: 337.27292738
• SMILES: N1(C(=O)NCC2CCCCC2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C19H35N3O2/c23-15-18-10-17(12-21-8-4-5-9-21)13-22(14-18)19(24)20-11-16-6-2-1-3-7-16/h16-18,23H,1-15H2,(H,20,24)/t17-,18-/m1/s1
• InChIKey: LOKGMOGOBILOII-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.245346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0647004
• LogD (pH = 7.4): -0.79735875
• Log P: 1.3260896
• Molar Refractivity: 97.5905 cm^3
• Polarizability: 38.027668 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -3.75
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5