({5-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-4-cyclopropyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 499070
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2cc3c(occ3)cc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1ccc2c(c1)cco2)C
• InChI: InChI=1S/C22H29N5O/c1-25(2)15-21-23-24-22(27(21)19-4-5-19)17-7-10-26(11-8-17)14-16-3-6-20-18(13-16)9-12-28-20/h3,6,9,12-13,17,19H,4-5,7-8,10-11,14-15H2,1-2H3
• InChIKey: VJPGEGUZFHYWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-4-cyclopropyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-4-cyclopropyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[1-(1-benzofuran-5-ylmethyl)piperidin-4-yl]-4-cyclopropyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8437942
• LogD (pH = 7.4): 0.9254106
• Log P: 2.091415
• Molar Refractivity: 112.8273 cm^3
• Polarizability: 43.776176 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -2.73
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 6