N,2,2-trimethyl-N-{[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}oxan-4-amine

• ChemBase ID: 632995
• Molecular Formular: C16H29N5O
• Molecular Mass: 307.43436
• Monoisotopic Mass: 307.23721057
• SMILES: n1n(cc(n1)CN(C1CC(OCC1)(C)C)C)C1CCNCC1
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C16H29N5O/c1-16(2)10-15(6-9-22-16)20(3)11-13-12-21(19-18-13)14-4-7-17-8-5-14/h12,14-15,17H,4-11H2,1-3H3
• InChIKey: FLWHYRQITGSZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,2-trimethyl-N-{[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}oxan-4-amine
• IUPAC Traditional name: N,2,2-trimethyl-N-{[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]methyl}oxan-4-amine
• Synonyms: (2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl[(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.1249566
• LogD (pH = 7.4): -2.785916
• Log P: 0.34519467
• Molar Refractivity: 99.0278 cm^3
• Polarizability: 34.245815 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -0.08
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 4