4-{1-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase ID: 834101
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: c1(nnn(c1)C1CCN(Cc2cc3c(c4c(C3)cccc4)cc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)Cc1c2cccc1)N1CCOCC1
• InChI: InChI=1S/C26H29N5O2/c32-26(30-11-13-33-14-12-30)25-18-31(28-27-25)22-7-9-29(10-8-22)17-19-5-6-24-21(15-19)16-20-3-1-2-4-23(20)24/h1-6,15,18,22H,7-14,16-17H2
• InChIKey: IKKMRHAKCBFSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carbonyl}morpholine
• Synonyms: 4-({1-[1-(9H-fluoren-2-ylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.709312
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.04690544
• LogD (pH = 7.4): 1.6476835
• Log P: 3.0026252
• Molar Refractivity: 139.7718 cm^3
• Polarizability: 49.76743 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.99
• LOG S: -4.18
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4