N-(3-chloro-4-methoxyphenyl)-3-[1-(cyclopropanesulfonyl)piperidin-3-yl]propanamide

• ChemBase ID: 700221
• Molecular Formular: C18H25ClN2O4S
• Molecular Mass: 400.9201
• Monoisotopic Mass: 400.12235597
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1)C1CC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C18H25ClN2O4S/c1-25-17-8-5-14(11-16(17)19)20-18(22)9-4-13-3-2-10-21(12-13)26(23,24)15-6-7-15/h5,8,11,13,15H,2-4,6-7,9-10,12H2,1H3,(H,20,22)
• InChIKey: WTGGHEHTNXRJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(cyclopropanesulfonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(cyclopropanesulfonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-[1-(cyclopropylsulfonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3469553
• LogD (pH = 7.4): 2.3469553
• Log P: 2.3469555
• Molar Refractivity: 102.3454 cm^3
• Polarizability: 40.115635 Å^3
• Polar Surface Area: 75.71 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: 2.87
• LOG S: -4.57
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6