(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide

• ChemBase ID: 576482
• Molecular Formular: C26H37N3O4
• Molecular Mass: 455.58968
• Monoisotopic Mass: 455.27840668
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCC(C)C
• InChI: InChI=1S/C26H37N3O4/c1-18(2)12-28-26(30)22-10-21(17-33-23-8-6-19(3)27-13-23)15-29(16-22)14-20-7-9-24(31-4)25(11-20)32-5/h6-9,11,13,18,21-22H,10,12,14-17H2,1-5H3,(H,28,30)/t21-,22+/m0/s1
• InChIKey: LHAMLHQKONJTNK-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-isobutyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170103
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.21596447
• LogD (pH = 7.4): 1.6985928
• Log P: 2.707055
• Molar Refractivity: 129.2141 cm^3
• Polarizability: 50.60489 Å^3
• Polar Surface Area: 72.92 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: 4.21
• LOG S: -3.81
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7