3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 839013
• Molecular Formular: C21H32N2O2S2
• Molecular Mass: 408.62098
• Monoisotopic Mass: 408.19052027
• SMILES: N1(C2CSCCSC2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C21H32N2O2S2/c1-16-12-19(25-2)6-7-20(16)22-21(24)8-5-17-4-3-9-23(13-17)18-14-26-10-11-27-15-18/h6-7,12,17-18H,3-5,8-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: WNMNHRFLMSWUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -5.12

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.988185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36515495
• LogD (pH = 7.4): 1.735904
• Log P: 3.7180655
• Molar Refractivity: 119.6102 cm^3
• Polarizability: 45.94111 Å^3
• Polar Surface Area: 41.57 Å^2