N-[(3-propyl-1,2-oxazol-5-yl)methyl]-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 819955
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1(nccc1)c1cc(N2CCC(NCc3onc(c3)CCC)CC2)ccc1
• Canonical SMILES: CCCc1noc(c1)CNC1CCN(CC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H27N5O/c1-2-5-18-14-21(27-24-18)16-22-17-8-12-25(13-9-17)19-6-3-7-20(15-19)26-11-4-10-23-26/h3-4,6-7,10-11,14-15,17,22H,2,5,8-9,12-13,16H2,1H3
• InChIKey: RLHHUKSYOVCZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-1-[3-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-[(3-propyl-5-isoxazolyl)methyl]-1-[3-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5384614
• LogD (pH = 7.4): 2.2845776
• Log P: 3.0963607
• Molar Refractivity: 108.7562 cm^3
• Polarizability: 41.412872 Å^3
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -3.67
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 7