1-(2-{1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 387522
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)CCC1N(C(=O)Cc2c(OC)cccc2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H31N5O3/c1-16(2)23-22(29)19-15-26(25-24-19)13-11-18-9-6-7-12-27(18)21(28)14-17-8-4-5-10-20(17)30-3/h4-5,8,10,15-16,18H,6-7,9,11-14H2,1-3H3,(H,23,29)
• InChIKey: TULDEGRIIGMZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-(2-{1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-(2-{1-[(2-methoxyphenyl)acetyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1460795
• LogD (pH = 7.4): 2.1460664
• Log P: 2.14608
• Molar Refractivity: 126.2419 cm^3
• Polarizability: 43.813725 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -5.47
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6