1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase ID: 575031
• Molecular Formular: C21H28FN5O2
• Molecular Mass: 401.4777232
• Monoisotopic Mass: 401.22270338
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCC(CC1)N1CCNC(=O)CC1
• InChI: InChI=1S/C21H28FN5O2/c1-29-19-3-2-15(12-18(19)22)21-16(13-24-25-21)14-26-8-4-17(5-9-26)27-10-6-20(28)23-7-11-27/h2-3,12-13,17H,4-11,14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: BNQSXYYXBQPOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• Synonyms: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.398997
• LogD (pH = 7.4): -0.9275611
• Log P: 1.2239436
• Molar Refractivity: 110.7169 cm^3
• Polarizability: 43.311592 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -0.92
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4