(3R,5S)-1-benzyl-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 689773
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: [C@H]1(C(=O)NCc2cc(cc(c2)C)C)CN(C[C@H](C1)CN1CCOCC1)Cc1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)CN(C2)Cc2ccccc2)cc(c1)C
• InChI: InChI=1S/C27H37N3O2/c1-21-12-22(2)14-24(13-21)16-28-27(31)26-15-25(18-29-8-10-32-11-9-29)19-30(20-26)17-23-6-4-3-5-7-23/h3-7,12-14,25-26H,8-11,15-20H2,1-2H3,(H,28,31)/t25-,26-/m1/s1
• InChIKey: MOLFIRFHQDMVLG-CLJLJLNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-benzyl-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-benzyl-N-(3,5-dimethylbenzyl)-5-(4-morpholinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.860363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13460241
• LogD (pH = 7.4): 1.584558
• Log P: 3.771807
• Molar Refractivity: 131.3453 cm^3
• Polarizability: 50.905373 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -3.37
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7