methyl({1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

• ChemBase ID: 855068
• Molecular Formular: C15H29N5
• Molecular Mass: 279.42426
• Monoisotopic Mass: 279.24229595
• SMILES: n1nc(cn1CC1CCN(CC1)CCCCC)CNC
• Canonical SMILES: CCCCCN1CCC(CC1)Cn1nnc(c1)CNC
• InChI: InChI=1S/C15H29N5/c1-3-4-5-8-19-9-6-14(7-10-19)12-20-13-15(11-16-2)17-18-20/h13-14,16H,3-12H2,1-2H3
• InChIKey: OKADBNYYLZUJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC Traditional name: methyl({1-[(1-pentylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methyl)amine
• Synonyms: N-methyl-1-{1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.974307
• LogD (pH = 7.4): -1.1426128
• Log P: 1.9159253
• Molar Refractivity: 94.7879 cm^3
• Polarizability: 32.441814 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -1.62
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 10