2-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N,2-dimethylpropanamide

• ChemBase ID: 388893
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC(C(=O)NC)(C)C)O
• Canonical SMILES: CNC(=O)C(NCC1(O)CCCN(C1=O)Cc1cccc(c1)OC)(C)C
• InChI: InChI=1S/C19H29N3O4/c1-18(2,16(23)20-3)21-13-19(25)9-6-10-22(17(19)24)12-14-7-5-8-15(11-14)26-4/h5,7-8,11,21,25H,6,9-10,12-13H2,1-4H3,(H,20,23)
• InChIKey: VEFQERIWXLNUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N,2-dimethylpropanamide
• IUPAC Traditional name: 2-[({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]-N,2-dimethylpropanamide
• Synonyms: N~2~-{[3-hydroxy-1-(3-methoxybenzyl)-2-oxopiperidin-3-yl]methyl}-N~1~,2-dimethylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44826
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0742066
• LogD (pH = 7.4): -0.34009728
• Log P: 0.39217275
• Molar Refractivity: 99.0234 cm^3
• Polarizability: 38.793144 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.1
• LOG S: -3.25
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7