N-[3-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 621549
• Molecular Formular: C24H28N6O
• Molecular Mass: 416.51872
• Monoisotopic Mass: 416.23245955
• SMILES: n1(nc(cn1)CNC1CCN(c2cc(NC(=O)C3CC3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C24H28N6O/c31-24(18-9-10-18)27-20-5-4-8-23(15-20)29-13-11-19(12-14-29)25-16-21-17-26-30(28-21)22-6-2-1-3-7-22/h1-8,15,17-19,25H,9-14,16H2,(H,27,31)
• InChIKey: GOWYIKURJCQQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[3-(4-{[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• Synonyms: N-[3-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.94521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54466397
• LogD (pH = 7.4): 2.3201041
• Log P: 3.0211
• Molar Refractivity: 134.6052 cm^3
• Polarizability: 46.930546 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.16
• LOG S: -5.91
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7