N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(thiophene-3-sulfonyl)piperidin-3-yl]propanamide

• ChemBase ID: 521223
• Molecular Formular: C20H27N3O3S2
• Molecular Mass: 421.57668
• Monoisotopic Mass: 421.14938374
• SMILES: S(=O)(=O)(N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1)c1ccsc1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)S(=O)(=O)c1cscc1
• InChI: InChI=1S/C20H27N3O3S2/c1-22(13-9-18-6-2-3-11-21-18)20(24)8-7-17-5-4-12-23(15-17)28(25,26)19-10-14-27-16-19/h2-3,6,10-11,14,16-17H,4-5,7-9,12-13,15H2,1H3
• InChIKey: TVLKGWCDLHDENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(thiophene-3-sulfonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(thiophene-3-sulfonyl)piperidin-3-yl]propanamide
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(3-thienylsulfonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0130265
• LogD (pH = 7.4): 2.0564156
• Log P: 2.057
• Molar Refractivity: 110.8446 cm^3
• Polarizability: 43.73887 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.87
• LOG S: -3.69
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 7