1-(2-methoxyphenyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase ID: 542921
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3nc(ccc3)C)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H32N4O/c1-19-7-5-8-20(24-19)17-25-12-6-9-21(18-25)26-13-15-27(16-14-26)22-10-3-4-11-23(22)28-2/h3-5,7-8,10-11,21H,6,9,12-18H2,1-2H3
• InChIKey: LDNJGZQYQAWEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine
• Synonyms: 1-(2-methoxyphenyl)-4-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.18404274
• LogD (pH = 7.4): 2.0208025
• Log P: 2.9745898
• Molar Refractivity: 114.7552 cm^3
• Polarizability: 44.47679 Å^3
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -2.67
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 4