(3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 829940
• Molecular Formular: C30H35FN4O2
• Molecular Mass: 502.6229032
• Monoisotopic Mass: 502.2744046
• SMILES: [C@H]1(C(=O)N2CC(CC2)N(C)C)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccc3c(c2)cccc3)C[C@H](C1)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C30H35FN4O2/c1-33(2)28-13-14-35(20-28)30(37)25-16-24(29(36)32-27-11-9-26(31)10-12-27)18-34(19-25)17-21-7-8-22-5-3-4-6-23(22)15-21/h3-12,15,24-25,28H,13-14,16-20H2,1-2H3,(H,32,36)/t24-,25+,28?/m1/s1
• InChIKey: FBWDIRMFQWLKLS-CRWLQCRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-N-(4-fluorophenyl)-1-(2-naphthylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7393608
• LogD (pH = 7.4): 0.3322821
• Log P: 3.6960492
• Molar Refractivity: 146.0597 cm^3
• Polarizability: 56.860577 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.86
• LOG S: -4.3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5