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

• ChemBase ID: 704357
• Molecular Formular: C19H34N6O
• Molecular Mass: 362.51286
• Monoisotopic Mass: 362.27940974
• SMILES: n1n(cc(n1)CN(C1CCCCCC1)CC)C1CCN(C(=O)CN)CC1
• Canonical SMILES: CCN(C1CCCCCC1)Cc1nnn(c1)C1CCN(CC1)C(=O)CN
• InChI: InChI=1S/C19H34N6O/c1-2-23(17-7-5-3-4-6-8-17)14-16-15-25(22-21-16)18-9-11-24(12-10-18)19(26)13-20/h15,17-18H,2-14,20H2,1H3
• InChIKey: BGGQMOJVGUYRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.304635
• LogD (pH = 7.4): -0.8553452
• Log P: 0.9733165
• Molar Refractivity: 114.7847 cm^3
• Polarizability: 40.367702 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.56
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6