1-[(3-fluorophenyl)methyl]-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase ID: 425579
• Molecular Formular: C24H29FN4O2
• Molecular Mass: 424.5110632
• Monoisotopic Mass: 424.22745441
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3cc(ncc3)C)CCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C24H29FN4O2/c1-18-14-22(8-9-26-18)27-10-3-11-28(13-12-27)24(31)20-6-7-23(30)29(17-20)16-19-4-2-5-21(25)15-19/h2,4-5,8-9,14-15,20H,3,6-7,10-13,16-17H2,1H3
• InChIKey: CVPWWXFMGHMXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• Synonyms: 1-(3-fluorobenzyl)-5-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.49
• Polar Surface Area: 56.75 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23883206
• LogD (pH = 7.4): 0.43377993
• Log P: 1.6867692
• Molar Refractivity: 118.1347 cm^3
• Polarizability: 44.651737 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4