(1S,3R)-3-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}cyclohexan-1-amine

• ChemBase ID: 773639
• Molecular Formular: C19H27FN2O
• Molecular Mass: 318.4288832
• Monoisotopic Mass: 318.21074171
• SMILES: C(=O)(N1CCC(Cc2c(F)cccc2)CC1)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2O/c20-18-7-2-1-4-15(18)12-14-8-10-22(11-9-14)19(23)16-5-3-6-17(21)13-16/h1-2,4,7,14,16-17H,3,5-6,8-13,21H2/t16-,17+/m1/s1
• InChIKey: HVZZGVCKCSWZFD-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}cyclohexan-1-amine
• IUPAC Traditional name: (1S,3R)-3-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}cyclohexan-1-amine
• Synonyms: ((1S*,3R*)-3-{[4-(2-fluorobenzyl)piperidin-1-yl]carbonyl}cyclohexyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12910041
• LogD (pH = 7.4): 0.2747548
• Log P: 2.8954256
• Molar Refractivity: 90.3915 cm^3
• Polarizability: 35.12017 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -4.2
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3