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

• ChemBase ID: 353029
• Molecular Formular: C21H29N5O4
• Molecular Mass: 415.48606
• Monoisotopic Mass: 415.22195443
• SMILES: c1(nnn(c1)C1CCN(C(=O)COc2ccc(cc2)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H29N5O4/c1-15(2)12-22-21(28)19-13-26(24-23-19)16-8-10-25(11-9-16)20(27)14-30-18-6-4-17(29-3)5-7-18/h4-7,13,15-16H,8-12,14H2,1-3H3,(H,22,28)
• InChIKey: DFGGYUOXRQGKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721989
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3376323
• LogD (pH = 7.4): 1.3376143
• Log P: 1.3376327
• Molar Refractivity: 122.8133 cm^3
• Polarizability: 42.683884 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.1
• LOG S: -4.17
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6