1-[(3-chlorophenyl)methyl]-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase ID: 356064
• Molecular Formular: C16H20ClN3
• Molecular Mass: 289.8031
• Monoisotopic Mass: 289.13457534
• SMILES: n1cn(cc1)CC1CN(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C16H20ClN3/c17-16-5-1-3-14(9-16)10-19-7-2-4-15(11-19)12-20-8-6-18-13-20/h1,3,5-6,8-9,13,15H,2,4,7,10-12H2
• InChIKey: JNLKKOQNPSADFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-3-(imidazol-1-ylmethyl)piperidine
• Synonyms: 1-(3-chlorobenzyl)-3-(1H-imidazol-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.16173346
• LogD (pH = 7.4): 1.8012502
• Log P: 2.9359334
• Molar Refractivity: 83.4972 cm^3
• Polarizability: 32.20276 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.47
• LOG S: -3.27
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4