2,4-dimethyl-N-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}benzamide

• ChemBase ID: 841766
• Molecular Formular: C24H31N3OS
• Molecular Mass: 409.58744
• Monoisotopic Mass: 409.21878363
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(N3CCSCC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C24H31N3OS/c1-18-3-8-23(19(2)17-18)24(28)25-20-4-6-21(7-5-20)26-11-9-22(10-12-26)27-13-15-29-16-14-27/h3-8,17,22H,9-16H2,1-2H3,(H,25,28)
• InChIKey: OUOLWMUOIQNIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}benzamide
• Synonyms: 2,4-dimethyl-N-{4-[4-(4-thiomorpholinyl)-1-piperidinyl]phenyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4455652
• LogD (pH = 7.4): 3.0909402
• Log P: 4.587982
• Molar Refractivity: 126.9137 cm^3
• Polarizability: 47.32725 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.16
• LOG S: -6.16
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4