(3R,5S)-N3-(4-fluorophenyl)-N5-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase ID: 668298
• Molecular Formular: C24H29FN4O3
• Molecular Mass: 440.5104632
• Monoisotopic Mass: 440.22236903
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2OCCC2)CN(C1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C24H29FN4O3/c25-20-3-5-21(6-4-20)28-24(31)19-12-18(23(30)27-13-22-2-1-11-32-22)15-29(16-19)14-17-7-9-26-10-8-17/h3-10,18-19,22H,1-2,11-16H2,(H,27,30)(H,28,31)/t18-,19+,22?/m0/s1
• InChIKey: ASRYGAOPAFTPJJ-ZKTCVHQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(4-fluorophenyl)-N5-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(4-fluorophenyl)-N5-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(4-fluorophenyl)-1-(4-pyridinylmethyl)-N'-(tetrahydro-2-furanylmethyl)-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2557677
• LogD (pH = 7.4): 0.4729891
• Log P: 1.7169665
• Molar Refractivity: 120.2249 cm^3
• Polarizability: 45.81082 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -3.61
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7