1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 630320
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C21H27N5O3/c1-14(2)12-22-20(27)17-13-26(24-23-17)16-7-9-25(10-8-16)21(28)19-11-15-5-3-4-6-18(15)29-19/h3-6,13-14,16,19H,7-12H2,1-2H3,(H,22,27)
• InChIKey: PQZWBXLYUUNONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7471484
• LogD (pH = 7.4): 1.7471304
• Log P: 1.7471488
• Molar Refractivity: 119.405 cm^3
• Polarizability: 41.257847 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.49
• LOG S: -4.7
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4