1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase ID: 861341
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c([nH]nc1C)C1CN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-22-19(24-23-15)16-6-5-13-25(14-16)20(26)21(11-3-4-12-21)17-7-9-18(27-2)10-8-17/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,23,24)
• InChIKey: CNOQVDBAQVGKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC Traditional name: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3472114
• LogD (pH = 7.4): 3.3386192
• Log P: 3.3474274
• Molar Refractivity: 105.4885 cm^3
• Polarizability: 40.134716 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.11
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4