1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 527786
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)CCc2sccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)CCc1cccs1
• InChI: InChI=1S/C15H21N5OS/c16-10-12-11-20(18-17-12)13-5-7-19(8-6-13)15(21)4-3-14-2-1-9-22-14/h1-2,9,11,13H,3-8,10,16H2
• InChIKey: KAFWKPUHTMCOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• Synonyms: 1-(1-{1-[3-(2-thienyl)propanoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8909602
• LogD (pH = 7.4): -0.22536281
• Log P: 0.6729607
• Molar Refractivity: 97.3587 cm^3
• Polarizability: 33.108135 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.18
• LOG S: -1.83
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5