1-[(3-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)piperidine-4-carbonyl]-1,4-diazepane

• ChemBase ID: 528517
• Molecular Formular: C21H32FN3O2
• Molecular Mass: 377.4960832
• Monoisotopic Mass: 377.2478555
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CCC1)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H32FN3O2/c1-27-15-14-23-10-6-19(7-11-23)21(26)25-9-3-8-24(12-13-25)17-18-4-2-5-20(22)16-18/h2,4-5,16,19H,3,6-15,17H2,1H3
• InChIKey: GROZFCRVHHNNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)piperidine-4-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)piperidine-4-carbonyl]-1,4-diazepane
• Synonyms: 1-(3-fluorobenzyl)-4-{[1-(2-methoxyethyl)piperidin-4-yl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.173253
• LogD (pH = 7.4): 0.06887328
• Log P: 1.6309685
• Molar Refractivity: 106.7736 cm^3
• Polarizability: 41.100502 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.56
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6