4-[1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine

• ChemBase ID: 624223
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)C(C)C)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C22H31N5O2/c1-17(2)19-7-5-18(6-8-19)14-25-9-3-4-20(15-25)27-16-21(23-24-27)22(28)26-10-12-29-13-11-26/h5-8,16-17,20H,3-4,9-15H2,1-2H3
• InChIKey: CXLSRCORCKDVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine
• IUPAC Traditional name: 4-(1-{1-[(4-isopropylphenyl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carbonyl)morpholine
• Synonyms: 4-({1-[1-(4-isopropylbenzyl)-3-piperidinyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1731214
• LogD (pH = 7.4): 1.9409881
• Log P: 2.9392636
• Molar Refractivity: 124.9264 cm^3
• Polarizability: 43.241383 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.43
• LOG S: -3.19
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4