{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-2-yl}methanamine

• ChemBase ID: 523931
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: n1n(cc(n1)CN1C(CN)CCCC1)c1ccccc1
• Canonical SMILES: NCC1CCCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H21N5/c16-10-15-8-4-5-9-19(15)11-13-12-20(18-17-13)14-6-2-1-3-7-14/h1-3,6-7,12,15H,4-5,8-11,16H2
• InChIKey: ALJISQYRRMXMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3406639
• LogD (pH = 7.4): -0.14916454
• Log P: 1.8142065
• Molar Refractivity: 80.5592 cm^3
• Polarizability: 31.75751 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -1.38
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4