(3R,5S)-N-[2-(dimethylamino)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 461747
• Molecular Formular: C25H36N4O2
• Molecular Mass: 424.57894
• Monoisotopic Mass: 424.28382641
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)CCc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C25H36N4O2/c1-20-9-10-24(16-27-20)31-19-22-15-23(25(30)26-12-14-28(2)3)18-29(17-22)13-11-21-7-5-4-6-8-21/h4-10,16,22-23H,11-15,17-19H2,1-3H3,(H,26,30)/t22-,23+/m0/s1
• InChIKey: YCYQTHQGYUGDDQ-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-[2-(dimethylamino)ethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-1-(2-phenylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.625751
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.27464
• LogD (pH = 7.4): -0.94942546
• Log P: 2.0854
• Molar Refractivity: 125.3176 cm^3
• Polarizability: 48.872204 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -3.48
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 9