N-methyl-N-(2-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}ethyl)methanesulfonamide

• ChemBase ID: 688415
• Molecular Formular: C13H27N3O3S
• Molecular Mass: 305.43678
• Monoisotopic Mass: 305.17731274
• SMILES: S(=O)(=O)(N(CCNCCC(=O)N1CC(CCC1)C)C)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H27N3O3S/c1-12-5-4-9-16(11-12)13(17)6-7-14-8-10-15(2)20(3,18)19/h12,14H,4-11H2,1-3H3
• InChIKey: TWARHXJCVNWCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}ethyl)methanesulfonamide
• IUPAC Traditional name: N-methyl-N-(2-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}ethyl)methanesulfonamide
• Synonyms: N-methyl-N-(2-{[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino}ethyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6767452
• LogD (pH = 7.4): -1.9992884
• Log P: -0.8815563
• Molar Refractivity: 79.5979 cm^3
• Polarizability: 32.026817 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.82
• LOG S: -2.12
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6