N-(2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

• ChemBase ID: 584291
• Molecular Formular: C16H27N3O3S
• Molecular Mass: 341.46888
• Monoisotopic Mass: 341.17731274
• SMILES: S(=O)(=O)(N(CCNC1CCN(c2ccc(cc2)OC)CC1)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H27N3O3S/c1-18(23(3,20)21)13-10-17-14-8-11-19(12-9-14)15-4-6-16(22-2)7-5-15/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: RKSDWQVDLVNCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide
• Synonyms: N-(2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}ethyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8335795
• LogD (pH = 7.4): -1.4042892
• Log P: 0.30795428
• Molar Refractivity: 92.9975 cm^3
• Polarizability: 36.67657 Å^3
• Polar Surface Area: 61.88 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: 1.72
• LOG S: -2.15
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6