2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 663155
• Molecular Formular: C20H27FN6O
• Molecular Mass: 386.4663832
• Monoisotopic Mass: 386.22303773
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C20H27FN6O/c21-18-7-5-16(6-8-18)17-9-12-26(13-17)20(28)15-27-19(22-23-24-27)14-25-10-3-1-2-4-11-25/h5-8,17H,1-4,9-15H2
• InChIKey: OHSHMDISSDPJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-[(1-{2-[3-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.61452556
• LogD (pH = 7.4): 1.7508402
• Log P: 1.8278787
• Molar Refractivity: 118.1715 cm^3
• Polarizability: 39.893154 Å^3
• Polar Surface Area: 67.15 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: 2.59
• LOG S: -2.52
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5