(1s,4s)-4-{4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase ID: 762419
• Molecular Formular: C19H29N7O
• Molecular Mass: 371.47986
• Monoisotopic Mass: 371.24335858
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H29N7O/c1-2-24-11-9-21-18(24)14-4-3-10-25(12-14)19(27)17-13-26(23-22-17)16-7-5-15(20)6-8-16/h9,11,13-16H,2-8,10,12,20H2,1H3/t14?,15-,16+
• InChIKey: AXYDKFAMDIUNID-MQVJKMGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-{4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• Synonyms: [cis-4-(4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6762898
• LogD (pH = 7.4): -1.7497705
• Log P: 1.0204314
• Molar Refractivity: 114.8424 cm^3
• Polarizability: 39.380993 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.04
• LOG S: -2.33
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4