N-{3-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase ID: 654143
• Molecular Formular: C18H29N3O4S
• Molecular Mass: 383.50556
• Monoisotopic Mass: 383.18787742
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-18(2)14-20(17(22)10-11-19(3)26(5,23)24)12-13-21(18)15-8-6-7-9-16(15)25-4/h6-9H,10-14H2,1-5H3
• InChIKey: MECCRWAJPJKVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{3-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• Synonyms: N-{3-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5449897
• LogD (pH = 7.4): 0.5452254
• Log P: 0.5452284
• Molar Refractivity: 102.3287 cm^3
• Polarizability: 40.06938 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -3.62
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5