4-(1-{1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}ethyl)morpholine

• ChemBase ID: 415303
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H31N5O2/c1-19(28-13-15-32-16-14-28)20-9-11-29(12-10-20)25(31)24-18-30(27-26-24)17-22-7-4-6-21-5-2-3-8-23(21)22/h2-8,18-20H,9-17H2,1H3
• InChIKey: IDUSFYFVFVZLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(1-{1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}ethyl)morpholine
• Synonyms: 4-[1-(1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5109766
• LogD (pH = 7.4): 2.2843864
• Log P: 3.1035042
• Molar Refractivity: 136.6434 cm^3
• Polarizability: 48.979004 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: 2.3
• LOG S: -2.93
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5