2-amino-1-{4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 576631
• Molecular Formular: C14H25N5O
• Molecular Mass: 279.3812
• Monoisotopic Mass: 279.20591045
• SMILES: n1nc(cn1CC1CCN(C(=O)CN)CC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCN(CC1)C(=O)CN
• InChI: InChI=1S/C14H25N5O/c1-2-3-4-13-11-19(17-16-13)10-12-5-7-18(8-6-12)14(20)9-15/h11-12H,2-10,15H2,1H3
• InChIKey: FEDDLOLGKANVOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-amino-1-{4-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}ethanone
• Synonyms: (2-{4-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9564881
• LogD (pH = 7.4): -0.27240044
• Log P: 0.5314447
• Molar Refractivity: 89.6388 cm^3
• Polarizability: 30.217228 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -1.55
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6