N-cyclopropyl-1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 852606
• Molecular Formular: C25H29N5O
• Molecular Mass: 415.53066
• Monoisotopic Mass: 415.23721057
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)c1ccccc1C)NC1CC1
• InChI: InChI=1S/C25H29N5O/c1-18-5-2-3-8-23(18)20-7-4-6-19(15-20)16-29-13-11-22(12-14-29)30-17-24(27-28-30)25(31)26-21-9-10-21/h2-8,15,17,21-22H,9-14,16H2,1H3,(H,26,31)
• InChIKey: HBVUZHMHUYODBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-{1-[(2'-methyl-3-biphenylyl)methyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.836561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7541612
• LogD (pH = 7.4): 2.420082
• Log P: 3.8578873
• Molar Refractivity: 134.3738 cm^3
• Polarizability: 47.983925 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -6.09
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6