4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine

• ChemBase ID: 773611
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2nc(n[nH]2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1[nH]nc(n1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O3/c1-15-22-20(24-23-15)14-25-11-7-16(8-12-25)29-19-13-17(28-2)5-6-18(19)21(27)26-9-3-4-10-26/h5-6,13,16H,3-4,7-12,14H2,1-2H3,(H,22,23,24)
• InChIKey: NFKULQUTCUFTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]piperidine
• Synonyms: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.53491
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6087707
• LogD (pH = 7.4): 1.25646
• Log P: 1.3077108
• Molar Refractivity: 112.2738 cm^3
• Polarizability: 42.14453 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: -3.29
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 6