1-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine

• ChemBase ID: 488547
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)nc[nH]c1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1c[nH]cn1
• InChI: InChI=1S/C20H27N5O2/c1-27-19-7-3-2-6-18(19)24-11-9-23(10-12-24)16-5-4-8-25(14-16)20(26)17-13-21-15-22-17/h2-3,6-7,13,15-16H,4-5,8-12,14H2,1H3,(H,21,22)
• InChIKey: WNLUBPYUJDWKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• Synonyms: 1-[1-(1H-imidazol-4-ylcarbonyl)-3-piperidinyl]-4-(2-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.880315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11912617
• LogD (pH = 7.4): 1.3840154
• Log P: 1.6033962
• Molar Refractivity: 105.7547 cm^3
• Polarizability: 39.88659 Å^3
• Polar Surface Area: 64.7 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: 0.81
• LOG S: -2.52
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3