N-[(2-fluorophenyl)methyl]-4-(4-{[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase ID: 567156
• Molecular Formular: C27H34FN5O
• Molecular Mass: 463.5901632
• Monoisotopic Mass: 463.27473895
• SMILES: c1(c(nn(c1C)C)C)C(NC1CCN(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC(c1c(C)nn(c1C)C)C)NCc1ccccc1F
• InChI: InChI=1S/C27H34FN5O/c1-18(26-19(2)31-32(4)20(26)3)30-23-13-15-33(16-14-23)24-11-9-21(10-12-24)27(34)29-17-22-7-5-6-8-25(22)28/h5-12,18,23,30H,13-17H2,1-4H3,(H,29,34)
• InChIKey: PEYSABCISIMHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-4-(4-{[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-4-(4-{[1-(trimethylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzamide
• Synonyms: N-(2-fluorobenzyl)-4-(4-{[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42096707
• LogD (pH = 7.4): 1.6420566
• Log P: 3.566379
• Molar Refractivity: 147.1231 cm^3
• Polarizability: 50.75376 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.57
• LOG S: -7.04
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7