3,5-dimethoxy-N-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase ID: 834385
• Molecular Formular: C23H30N2O3S
• Molecular Mass: 414.5609
• Monoisotopic Mass: 414.19771383
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H30N2O3S/c1-27-20-11-19(12-21(13-20)28-2)23(26)24-14-18-5-4-10-25(16-18)15-17-6-8-22(29-3)9-7-17/h6-9,11-13,18H,4-5,10,14-16H2,1-3H3,(H,24,26)
• InChIKey: FKSQJOMFWRWWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• Synonyms: 3,5-dimethoxy-N-({1-[4-(methylthio)benzyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83820343
• LogD (pH = 7.4): 2.6050696
• Log P: 3.6138735
• Molar Refractivity: 120.5013 cm^3
• Polarizability: 46.359314 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -4.84
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5