1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-[methyl(propan-2-yl)amino]ethan-1-one

• ChemBase ID: 678679
• Molecular Formular: C21H34FN3O
• Molecular Mass: 363.5125632
• Monoisotopic Mass: 363.26859094
• SMILES: N1(C(CN(C(=O)CN(C(C)C)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H34FN3O/c1-16(2)20-14-25(21(26)15-23(5)17(3)4)12-6-11-24(20)13-18-7-9-19(22)10-8-18/h7-10,16-17,20H,6,11-15H2,1-5H3
• InChIKey: NYKIPBLNXHJWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-[methyl(propan-2-yl)amino]ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-[isopropyl(methyl)amino]ethanone
• Synonyms: N-{2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-N-methyl-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7434922
• LogD (pH = 7.4): 1.7068735
• Log P: 3.16027
• Molar Refractivity: 106.0146 cm^3
• Polarizability: 41.13025 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -5.08
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6