[(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]urea

• ChemBase ID: 417014
• Molecular Formular: C16H21ClN6O
• Molecular Mass: 348.83054
• Monoisotopic Mass: 348.146537
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN6O/c17-13-3-1-2-12(8-13)10-22-6-4-15(5-7-22)23-11-14(20-21-23)9-19-16(18)24/h1-3,8,11,15H,4-7,9-10H2,(H3,18,19,24)
• InChIKey: SNKMYQCCXFBNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]urea
• IUPAC Traditional name: (1-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methylurea
• Synonyms: N-({1-[1-(3-chlorobenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.699775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2747943
• LogD (pH = 7.4): 0.47015727
• Log P: 1.0680953
• Molar Refractivity: 104.2586 cm^3
• Polarizability: 35.54395 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.27
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5