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

• ChemBase ID: 724452
• Molecular Formular: C27H33N5O
• Molecular Mass: 443.58382
• Monoisotopic Mass: 443.2685107
• SMILES: c1(nnn(c1)CCC1N(Cc2cc(c3c(C)cccc3)ccc2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1Cc1cccc(c1)c1ccccc1C)NC1CC1
• InChI: InChI=1S/C27H33N5O/c1-20-7-2-3-11-25(20)22-9-6-8-21(17-22)18-31-15-5-4-10-24(31)14-16-32-19-26(29-30-32)27(33)28-23-12-13-23/h2-3,6-9,11,17,19,23-24H,4-5,10,12-16,18H2,1H3,(H,28,33)
• InChIKey: KAEZUEKBXMPQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.844943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4468551
• LogD (pH = 7.4): 2.7671466
• Log P: 4.8198185
• Molar Refractivity: 143.6194 cm^3
• Polarizability: 51.674538 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.55
• LOG S: -6.25
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 8