2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-methoxyphenyl)acetic acid

• ChemBase ID: 710498
• Molecular Formular: C21H25FN2O3
• Molecular Mass: 372.4332032
• Monoisotopic Mass: 372.18492089
• SMILES: N1(C(c2cc(OC)ccc2)C(=O)O)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(N1CCCN(CC1)Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C21H25FN2O3/c1-27-19-5-2-4-17(14-19)20(21(25)26)24-11-3-10-23(12-13-24)15-16-6-8-18(22)9-7-16/h2,4-9,14,20H,3,10-13,15H2,1H3,(H,25,26)
• InChIKey: HZOJIPBBWKIALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-methoxyphenyl)acetic acid
• IUPAC Traditional name: {4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}(3-methoxyphenyl)acetic acid
• Synonyms: [4-(4-fluorobenzyl)-1,4-diazepan-1-yl](3-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1986915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4247659
• LogD (pH = 7.4): 0.48585847
• Log P: 0.4872524
• Molar Refractivity: 102.6383 cm^3
• Polarizability: 39.657646 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -6.67
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6