N-[(2R)-oxolan-2-ylmethyl]-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 580771
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NC[C@@H]2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC[C@H]1CCCO1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-24(21-10-11-23(25-17-21)26-18-22-7-4-16-29-22)27-14-12-20(13-15-27)9-8-19-5-2-1-3-6-19/h1-3,5-6,10-11,17,20,22H,4,7-9,12-16,18H2,(H,25,26)/t22-/m1/s1
• InChIKey: OGGFCFVEYOTSCC-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-oxolan-2-ylmethyl]-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-[(2R)-oxolan-2-ylmethyl]-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: 5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}-N-[(2R)-tetrahydrofuran-2-ylmethyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.08793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5774398
• LogD (pH = 7.4): 3.6979234
• Log P: 3.699717
• Molar Refractivity: 117.5225 cm^3
• Polarizability: 44.254116 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.89
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7