4-[(4-methyl-5-{1-[3-(pyridin-3-yl)propyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase ID: 518493
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: n1(c(nnc1C1CCN(CC1)CCCc1cnccc1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCCc1cccnc1)CN1CCOCC1
• InChI: InChI=1S/C21H32N6O/c1-25-20(17-27-12-14-28-15-13-27)23-24-21(25)19-6-10-26(11-7-19)9-3-5-18-4-2-8-22-16-18/h2,4,8,16,19H,3,5-7,9-15,17H2,1H3
• InChIKey: PFFADJMAUCDWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-5-{1-[3-(pyridin-3-yl)propyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(4-methyl-5-{1-[3-(pyridin-3-yl)propyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• Synonyms: 4-({4-methyl-5-[1-(3-pyridin-3-ylpropyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.6812644
• LogD (pH = 7.4): -0.8867538
• Log P: 0.7637841
• Molar Refractivity: 113.0486 cm^3
• Polarizability: 42.790756 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.18
• LOG S: -0.7
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 7