(3R,5S)-N-[2-(dimethylamino)ethyl]-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 650952
• Molecular Formular: C26H38N4O2
• Molecular Mass: 438.60552
• Monoisotopic Mass: 438.29947648
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN(CCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C26H38N4O2/c1-28(2)10-9-27-26(31)25-16-22(18-29-11-13-32-14-12-29)19-30(20-25)17-21-7-8-23-5-3-4-6-24(23)15-21/h3-8,15,22,25H,9-14,16-20H2,1-2H3,(H,27,31)/t22-,25-/m1/s1
• InChIKey: FUJREFNYDIBKRH-RCZVLFRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-(morpholin-4-ylmethyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-(4-morpholinylmethyl)-1-(2-naphthylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.970215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.8030343
• LogD (pH = 7.4): -1.442621
• Log P: 2.0286124
• Molar Refractivity: 131.1196 cm^3
• Polarizability: 52.36172 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -1.09
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7