N-[(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 713582
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(cc(cc2)OC)OC)CC1)O)c1cnccc1
• Canonical SMILES: COc1cc(OC)ccc1CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N3O4/c1-26-16-6-5-15(19(10-16)27-2)12-23-9-7-17(18(24)13-23)22-20(25)14-4-3-8-21-11-14/h3-6,8,10-11,17-18,24H,7,9,12-13H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: XIXFBPKUTGGCDH-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2,4-dimethoxybenzyl)-3-hydroxypiperidin-4-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735835
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1896842
• LogD (pH = 7.4): 0.33848786
• Log P: 0.5755318
• Molar Refractivity: 101.9634 cm^3
• Polarizability: 39.370266 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.34
• LOG S: -3.51
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 6