[(4-{2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase ID: 524691
• Molecular Formular: C30H34N4O3S
• Molecular Mass: 530.68096
• Monoisotopic Mass: 530.23516197
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1ccccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H34N4O3S/c1-32(24-26-11-14-30-27(22-26)6-5-15-31-30)23-25-9-12-28(13-10-25)37-21-20-33-16-18-34(19-17-33)38(35,36)29-7-3-2-4-8-29/h2-15,22H,16-21,23-24H2,1H3
• InChIKey: WNMFIQZWUDVRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC Traditional name: [(4-{2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• Synonyms: N-methyl-1-(4-{2-[4-(phenylsulfonyl)-1-piperazinyl]ethoxy}phenyl)-N-(6-quinolinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7678785
• LogD (pH = 7.4): 3.067761
• Log P: 4.3413224
• Molar Refractivity: 151.6882 cm^3
• Polarizability: 60.998215 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.96
• LOG S: -3.44
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 9