1-(2-methoxyphenyl)-4-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine

• ChemBase ID: 579354
• Molecular Formular: C26H33N5O
• Molecular Mass: 431.57312
• Monoisotopic Mass: 431.2685107
• SMILES: n1(c(CN2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C26H33N5O/c1-32-26-11-3-2-10-25(26)30-17-15-29(16-18-30)23-8-5-13-28(20-23)21-24-9-6-14-31(24)22-7-4-12-27-19-22/h2-4,6-7,9-12,14,19,23H,5,8,13,15-18,20-21H2,1H3
• InChIKey: BYSWOTIKYGBJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• Synonyms: 1-(2-methoxyphenyl)-4-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3192291
• LogD (pH = 7.4): 2.1988378
• Log P: 3.6432674
• Molar Refractivity: 140.3158 cm^3
• Polarizability: 50.71318 Å^3
• Polar Surface Area: 36.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.53
• LOG S: -3.24
• Polar Surface Area: 36.77 Å^2
• Rotatable Bonds: 5