(1s,4s)-4-[2-(8-chloroquinolin-2-yl)-1H-imidazol-1-yl]cyclohexan-1-amine

• ChemBase ID: 386220
• Molecular Formular: C18H19ClN4
• Molecular Mass: 326.82326
• Monoisotopic Mass: 326.12982431
• SMILES: c1(n(ccn1)[C@H]1CC[C@@H](N)CC1)c1nc2c(Cl)cccc2cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1ccnc1c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H19ClN4/c19-15-3-1-2-12-4-9-16(22-17(12)15)18-21-10-11-23(18)14-7-5-13(20)6-8-14/h1-4,9-11,13-14H,5-8,20H2/t13-,14+
• InChIKey: JZPLFBCCZYFXRT-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[2-(8-chloroquinolin-2-yl)-1H-imidazol-1-yl]cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-[2-(8-chloroquinolin-2-yl)imidazol-1-yl]cyclohexan-1-amine
• Synonyms: cis-4-[2-(8-chloroquinolin-2-yl)-1H-imidazol-1-yl]cyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52658165
• LogD (pH = 7.4): 0.8152365
• Log P: 3.556442
• Molar Refractivity: 101.7064 cm^3
• Polarizability: 37.71369 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -2.65
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2