(1S,3R)-3-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]cyclohexan-1-amine

• ChemBase ID: 386824
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]2C[C@@H](N)CCC2)CC1)Cc1ccccc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H30N4O/c23-20-8-4-7-19(15-20)22(27)25-12-9-18(10-13-25)21-24-11-14-26(21)16-17-5-2-1-3-6-17/h1-3,5-6,11,14,18-20H,4,7-10,12-13,15-16,23H2/t19-,20+/m1/s1
• InChIKey: DWBPCJBVLKXLKE-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4263946
• LogD (pH = 7.4): -0.38939634
• Log P: 2.2594118
• Molar Refractivity: 107.4895 cm^3
• Polarizability: 41.877254 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.59
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4