(1s,4s)-4-[4-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine

• ChemBase ID: 491032
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H28N6O/c21-16-7-9-18(10-8-16)26-15-19(22-23-26)20(27)25-12-4-11-24(13-14-25)17-5-2-1-3-6-17/h1-3,5-6,15-16,18H,4,7-14,21H2/t16-,18+
• InChIKey: LWJMOPFLAVPACL-MAEOIBBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[4-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-[4-(4-phenyl-1,4-diazepane-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• Synonyms: (cis-4-{4-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3033559
• LogD (pH = 7.4): -0.93436414
• Log P: 1.8079425
• Molar Refractivity: 117.5734 cm^3
• Polarizability: 40.087116 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -3.1
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 3