1-(1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase ID: 742630
• Molecular Formular: C21H35N3
• Molecular Mass: 329.5227
• Monoisotopic Mass: 329.28309814
• SMILES: N1(C(C2CCN(Cc3cc(c(cc3)C)C)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H35N3/c1-17-5-6-20(15-18(17)2)16-23-9-7-21(8-10-23)19(3)24-13-11-22(4)12-14-24/h5-6,15,19,21H,7-14,16H2,1-4H3
• InChIKey: BKLPZSAKVBTDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• Synonyms: 1-{1-[1-(3,4-dimethylbenzyl)piperidin-4-yl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7963657
• LogD (pH = 7.4): 0.024449917
• Log P: 3.692587
• Molar Refractivity: 105.4211 cm^3
• Polarizability: 40.98797 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -3.12
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4