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

• ChemBase ID: 421411
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: n1oc(c(c1C)CCCNC1CCN(c2ccc(n3nccc3)cc2)CC1)C
• Canonical SMILES: Cc1onc(c1CCCNC1CCN(CC1)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H29N5O/c1-17-22(18(2)28-25-17)5-3-12-23-19-10-15-26(16-11-19)20-6-8-21(9-7-20)27-14-4-13-24-27/h4,6-9,13-14,19,23H,3,5,10-12,15-16H2,1-2H3
• InChIKey: TYEVIYWOCFERGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3852909
• LogD (pH = 7.4): 0.3341235
• Log P: 2.9640462
• Molar Refractivity: 114.1565 cm^3
• Polarizability: 43.096848 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: 2.63
• LOG S: -3.2
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 7