4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)-N-[(2-fluorophenyl)methyl]benzamide

• ChemBase ID: 422872
• Molecular Formular: C28H31FN6O
• Molecular Mass: 486.5837432
• Monoisotopic Mass: 486.25433786
• SMILES: n1nc2c(n1CCCNC1CCN(c3ccc(C(=O)NCc4c(F)cccc4)cc3)CC1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCn1nnc2c1cccc2)NCc1ccccc1F
• InChI: InChI=1S/C28H31FN6O/c29-25-7-2-1-6-22(25)20-31-28(36)21-10-12-24(13-11-21)34-18-14-23(15-19-34)30-16-5-17-35-27-9-4-3-8-26(27)32-33-35/h1-4,6-13,23,30H,5,14-20H2,(H,31,36)
• InChIKey: XPWXKQNSBKRZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74656796
• LogD (pH = 7.4): 1.1664531
• Log P: 3.9799323
• Molar Refractivity: 151.6176 cm^3
• Polarizability: 53.866833 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.22
• LOG S: -7.08
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 9