1-(2-methoxyphenyl)-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]piperazine

• ChemBase ID: 513051
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cnccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-27-22-9-3-2-8-21(22)26-14-12-25(13-15-26)20-7-5-11-24(18-20)17-19-6-4-10-23-16-19/h2-4,6,8-10,16,20H,5,7,11-15,17-18H2,1H3
• InChIKey: SYGJKURXQUNLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]piperazine
• Synonyms: 1-(2-methoxyphenyl)-4-[1-(3-pyridinylmethyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33847532
• LogD (pH = 7.4): 1.4345239
• Log P: 2.7617478
• Molar Refractivity: 110.6859 cm^3
• Polarizability: 42.70913 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: 2.29
• LOG S: -1.82
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 4