1-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 347852
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)C1CN(C(=O)CCc2cc(OC)ccc2)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H31N5O3/c1-16(2)13-23-22(29)20-15-27(25-24-20)18-7-5-11-26(14-18)21(28)10-9-17-6-4-8-19(12-17)30-3/h4,6,8,12,15-16,18H,5,7,9-11,13-14H2,1-3H3,(H,23,29)
• InChIKey: QQHKTQBMKPYMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-3-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-isobutyl-1-{1-[3-(3-methoxyphenyl)propanoyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.55704
• LogD (pH = 7.4): 2.557022
• Log P: 2.5570405
• Molar Refractivity: 125.9533 cm^3
• Polarizability: 43.81454 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: 1.7
• LOG S: -5.13
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6