N-[(2-fluorophenyl)methyl]-4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}benzamide

• ChemBase ID: 526486
• Molecular Formular: C28H33FN6O
• Molecular Mass: 488.5996232
• Monoisotopic Mass: 488.26998793
• SMILES: c1(N2CCN(C3CCN(c4ccc(C(=O)NCc5c(F)cccc5)cc4)CC3)CCC2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCCN(CC1)c1ncccn1)NCc1ccccc1F
• InChI: InChI=1S/C28H33FN6O/c29-26-6-2-1-5-23(26)21-32-27(36)22-7-9-24(10-8-22)34-17-11-25(12-18-34)33-15-4-16-35(20-19-33)28-30-13-3-14-31-28/h1-3,5-10,13-14,25H,4,11-12,15-21H2,(H,32,36)
• InChIKey: QYPXTEYDBZXAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}benzamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}benzamide
• Synonyms: N-(2-fluorobenzyl)-4-{4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570494
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.44259965
• LogD (pH = 7.4): 2.0709262
• Log P: 3.6030624
• Molar Refractivity: 142.7661 cm^3
• Polarizability: 52.814083 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -6.93
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6