1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-(4H-1,2,4-triazol-3-ylmethyl)piperazine

• ChemBase ID: 549609
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N1CCN(Cc2nnc[nH]2)CC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C20H27N5O2/c1-27-17-6-4-16(5-7-17)20(8-2-3-9-20)19(26)25-12-10-24(11-13-25)14-18-21-15-22-23-18/h4-7,15H,2-3,8-14H2,1H3,(H,21,22,23)
• InChIKey: HXWKQDREFIARKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.612849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1293818
• LogD (pH = 7.4): 1.1804347
• Log P: 1.1839818
• Molar Refractivity: 105.0804 cm^3
• Polarizability: 39.910713 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -3.75
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 5