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

• ChemBase ID: 652000
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(c(cc3C)OC)C)CCC2)CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C26H37N3O2/c1-20-17-26(31-4)21(2)16-22(20)18-27-11-7-8-23(19-27)28-12-14-29(15-13-28)24-9-5-6-10-25(24)30-3/h5-6,9-10,16-17,23H,7-8,11-15,18-19H2,1-4H3
• InChIKey: RSMBRCQRAMTPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4342501
• LogD (pH = 7.4): 3.023395
• Log P: 4.848592
• Molar Refractivity: 129.3884 cm^3
• Polarizability: 49.659534 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.8
• LOG S: -3.65
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 4