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

• ChemBase ID: 409037
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(COC)CCC2)CC1)C(=O)NCC(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C19H31N5O3/c1-14(2)11-20-17(25)16-12-24(22-21-16)15-5-9-23(10-6-15)18(26)19(13-27-3)7-4-8-19/h12,14-15H,4-11,13H2,1-3H3,(H,20,25)
• InChIKey: ABIKOGGQKSVQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-isobutyl-1-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.121134
• LogD (pH = 7.4): 1.1211165
• Log P: 1.1211349
• Molar Refractivity: 113.4151 cm^3
• Polarizability: 39.068367 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -3.47
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7