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

• ChemBase ID: 698124
• Molecular Formular: C30H32FN5O
• Molecular Mass: 497.6063832
• Monoisotopic Mass: 497.25908889
• SMILES: n1(ncc(c1)CNC1CCN(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)Cc1ccccc1)NCc1ccccc1F
• InChI: InChI=1S/C30H32FN5O/c31-29-9-5-4-8-26(29)20-33-30(37)25-10-12-28(13-11-25)35-16-14-27(15-17-35)32-18-24-19-34-36(22-24)21-23-6-2-1-3-7-23/h1-13,19,22,27,32H,14-18,20-21H2,(H,33,37)
• InChIKey: XNGDNUDGKAOQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)-N-[(2-fluorophenyl)methyl]benzamide
• IUPAC Traditional name: 4-(4-{[(1-benzylpyrazol-4-yl)methyl]amino}piperidin-1-yl)-N-[(2-fluorophenyl)methyl]benzamide
• Synonyms: 4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)-N-(2-fluorobenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4391978
• LogD (pH = 7.4): 2.7828925
• Log P: 4.5433455
• Molar Refractivity: 157.5757 cm^3
• Polarizability: 54.98143 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.59
• LOG S: -7.71
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9