1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase ID: 346602
• Molecular Formular: C20H28FN7O2
• Molecular Mass: 417.4804232
• Monoisotopic Mass: 417.22885139
• SMILES: c1(n(nnn1)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1)CN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28FN7O2/c21-18-3-1-2-17(14-18)15-25-6-8-27(9-7-25)20(29)4-5-28-19(22-23-24-28)16-26-10-12-30-13-11-26/h1-3,14H,4-13,15-16H2
• InChIKey: HKZJFSUCXOMYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• Synonyms: 4-[(1-{3-[4-(3-fluorobenzyl)-1-piperazinyl]-3-oxopropyl}-1H-tetrazol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.7207424
• LogD (pH = 7.4): 0.18244815
• Log P: 0.21847467
• Molar Refractivity: 123.7575 cm^3
• Polarizability: 42.147068 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.32
• LOG S: 0.56
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7