(3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 334020
• Molecular Formular: C24H35N5O2
• Molecular Mass: 425.567
• Monoisotopic Mass: 425.27907539
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccncc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C24H35N5O2/c1-19-5-6-23(14-27-19)31-18-21-13-22(24(30)26-9-4-12-28(2)3)17-29(16-21)15-20-7-10-25-11-8-20/h5-8,10-11,14,21-22H,4,9,12-13,15-18H2,1-3H3,(H,26,30)/t21-,22+/m0/s1
• InChIKey: AUEPTXZUCYDAGA-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-[3-(dimethylamino)propyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.419618
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.6881413
• LogD (pH = 7.4): -2.3553193
• Log P: 0.6390263
• Molar Refractivity: 123.2711 cm^3
• Polarizability: 48.038868 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -2.39
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 9