1-{[5-(azetidin-1-ylmethyl)-2,4-dimethylphenyl]methyl}-4-methylpiperazine

• ChemBase ID: 416386
• Molecular Formular: C18H29N3
• Molecular Mass: 287.44296
• Monoisotopic Mass: 287.23614794
• SMILES: c1(cc(c(cc1C)C)CN1CCC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN2CCC2)c(cc1C)C
• InChI: InChI=1S/C18H29N3/c1-15-11-16(2)18(12-17(15)13-20-5-4-6-20)14-21-9-7-19(3)8-10-21/h11-12H,4-10,13-14H2,1-3H3
• InChIKey: RHTKPNUAWRICGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(azetidin-1-ylmethyl)-2,4-dimethylphenyl]methyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{[5-(azetidin-1-ylmethyl)-2,4-dimethylphenyl]methyl}-4-methylpiperazine
• Synonyms: 1-[5-(azetidin-1-ylmethyl)-2,4-dimethylbenzyl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.1723 cm^3
• Polarizability: 35.443287 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.994001
• LogD (pH = 7.4): 0.4793426
• Log P: 2.6184366

供应商提供(Chembridge)

• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.25
• LOG S: -1.36