(1s,4s)-4-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]cyclohexan-1-amine

• ChemBase ID: 626188
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: c1(c2c(c(c(cc2)OC)OC)Cl)n(ccn1)[C@H]1CC[C@@H](N)CC1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)c1nccn1[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H22ClN3O2/c1-22-14-8-7-13(15(18)16(14)23-2)17-20-9-10-21(17)12-5-3-11(19)4-6-12/h7-12H,3-6,19H2,1-2H3/t11-,12+
• InChIKey: DZMJDLSIHMCWBL-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-[2-(2-chloro-3,4-dimethoxyphenyl)imidazol-1-yl]cyclohexan-1-amine
• Synonyms: cis-4-[2-(2-chloro-3,4-dimethoxyphenyl)-1H-imidazol-1-yl]cyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79703754
• LogD (pH = 7.4): -0.056191444
• Log P: 2.6975944
• Molar Refractivity: 101.0835 cm^3
• Polarizability: 36.113026 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.78
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4