1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine

• ChemBase ID: 562734
• Molecular Formular: C25H35N3O3
• Molecular Mass: 425.5637
• Monoisotopic Mass: 425.267842
• SMILES: N1(C2CN(Cc3c(ccc(c3)OC)OC)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C25H35N3O3/c1-29-23-8-6-21(7-9-23)27-13-15-28(16-14-27)22-5-4-12-26(19-22)18-20-17-24(30-2)10-11-25(20)31-3/h6-11,17,22H,4-5,12-16,18-19H2,1-3H3
• InChIKey: JOPFWJSPZRWPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-{1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• Synonyms: 1-[1-(2,5-dimethoxybenzyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.60606724
• LogD (pH = 7.4): 2.4002805
• Log P: 3.6640775
• Molar Refractivity: 125.7692 cm^3
• Polarizability: 48.627438 Å^3
• Polar Surface Area: 37.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.8
• LOG S: -2.36
• Polar Surface Area: 37.41 Å^2
• Rotatable Bonds: 4