N-cycloheptyl-4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

• ChemBase ID: 482872
• Molecular Formular: C19H34N6O
• Molecular Mass: 362.51286
• Monoisotopic Mass: 362.27940974
• SMILES: n1nc(cn1CC1CCN(C(=O)NC2CCCCCC2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCN(CC1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C19H34N6O/c1-23(2)14-18-15-25(22-21-18)13-16-9-11-24(12-10-16)19(26)20-17-7-5-3-4-6-8-17/h15-17H,3-14H2,1-2H3,(H,20,26)
• InChIKey: NFXYLWUYWZLFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-cycloheptyl-4-({4-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide
• Synonyms: N-cycloheptyl-4-({4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50062865
• LogD (pH = 7.4): 1.7777054
• Log P: 1.8913696
• Molar Refractivity: 115.0678 cm^3
• Polarizability: 39.901413 Å^3
• Polar Surface Area: 66.29 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: 1.97
• LOG S: -3.53
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5