(3R,5R)-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 349009
• Molecular Formular: C19H25F2N3O3
• Molecular Mass: 381.4169064
• Monoisotopic Mass: 381.18639812
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCc2c(c(c(cc2)OC)F)F)CNC1)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25F2N3O3/c1-27-15-5-4-12(16(20)17(15)21)11-23-18(25)13-8-14(10-22-9-13)19(26)24-6-2-3-7-24/h4-5,13-14,22H,2-3,6-11H2,1H3,(H,23,25)/t13-,14-/m1/s1
• InChIKey: QKTDEPMMHIEQHN-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-(2,3-difluoro-4-methoxybenzyl)-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.103944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3051016
• LogD (pH = 7.4): -0.82899624
• Log P: 0.7299378
• Molar Refractivity: 96.3913 cm^3
• Polarizability: 36.873497 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.58
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5