1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2-(3-methoxyphenyl)piperidine

• ChemBase ID: 367169
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)nnn(c1)CC1CCCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-19-11-7-10-18(14-19)21-12-5-6-13-26(21)22(27)20-16-25(24-23-20)15-17-8-3-2-4-9-17/h7,10-11,14,16-17,21H,2-6,8-9,12-13,15H2,1H3
• InChIKey: RWEPTANHVFIOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2-(3-methoxyphenyl)piperidine
• IUPAC Traditional name: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-2-(3-methoxyphenyl)piperidine
• Synonyms: 1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(3-methoxyphenyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.295291
• LogD (pH = 7.4): 4.295291
• Log P: 4.295291
• Molar Refractivity: 120.4512 cm^3
• Polarizability: 41.77426 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.33
• LOG S: -4.98
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4