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

• ChemBase ID: 390140
• Molecular Formular: C20H27FN6O2
• Molecular Mass: 402.4657832
• Monoisotopic Mass: 402.21795235
• SMILES: c1(n(nnn1)CCCC(=O)N1C(c2ccc(cc2)F)CCC1)CN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H27FN6O2/c21-17-7-5-16(6-8-17)18-3-1-9-26(18)20(28)4-2-10-27-19(22-23-24-27)15-25-11-13-29-14-12-25/h5-8,18H,1-4,9-15H2
• InChIKey: MBIPWYPNOQJHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• Synonyms: 4-[(1-{4-[2-(4-fluorophenyl)-1-pyrrolidinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.95
• LOG S: -1.83
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0

JChem

• Molar Refractivity: 119.6736 cm^3
• Polarizability: 40.617096 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0773222
• LogD (pH = 7.4): 1.1249387
• Log P: 1.1255808