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

• ChemBase ID: 382621
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: n1c2c(oc1CNC1CCN(c3cc(n4nccc4)ccc3)CC1)cccc2C
• Canonical SMILES: Cc1cccc2c1nc(o2)CNC1CCN(CC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H25N5O/c1-17-5-2-8-21-23(17)26-22(29-21)16-24-18-9-13-27(14-10-18)19-6-3-7-20(15-19)28-12-4-11-25-28/h2-8,11-12,15,18,24H,9-10,13-14,16H2,1H3
• InChIKey: BHKBPJRDKAVNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0731142
• LogD (pH = 7.4): 2.8149457
• Log P: 3.4685469
• Molar Refractivity: 114.6506 cm^3
• Polarizability: 45.284927 Å^3
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -4.23
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 5