(3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 406098
• Molecular Formular: C23H37N3O2
• Molecular Mass: 387.55878
• Monoisotopic Mass: 387.28857744
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCOCC1)CCc1ccccc1
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1
• InChI: InChI=1S/C23H37N3O2/c1-2-3-10-24-23(27)22-16-21(17-25-12-14-28-15-13-25)18-26(19-22)11-9-20-7-5-4-6-8-20/h4-8,21-22H,2-3,9-19H2,1H3,(H,24,27)/t21-,22-/m1/s1
• InChIKey: NWCWBWQGJUVGSN-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-butyl-5-(morpholin-4-ylmethyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-butyl-5-(4-morpholinylmethyl)-1-(2-phenylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.087563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3202794
• LogD (pH = 7.4): 0.16995515
• Log P: 2.6330514
• Molar Refractivity: 115.2789 cm^3
• Polarizability: 45.06256 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -2.43
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7