N-(3,5-dimethoxyphenyl)-3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}propanamide

• ChemBase ID: 828629
• Molecular Formular: C20H32N2O3S
• Molecular Mass: 380.54468
• Monoisotopic Mass: 380.21336389
• SMILES: c1(NC(=O)CCC2CN(CCCSC)CCC2)cc(cc(c1)OC)OC
• Canonical SMILES: CSCCCN1CCCC(C1)CCC(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H32N2O3S/c1-24-18-12-17(13-19(14-18)25-2)21-20(23)8-7-16-6-4-9-22(15-16)10-5-11-26-3/h12-14,16H,4-11,15H2,1-3H3,(H,21,23)
• InChIKey: SWTKJGIYYRDFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[3-(methylsulfanyl)propyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[3-(methylthio)propyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -4.5
• Polar Surface Area: 50.8 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.436134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2946656
• LogD (pH = 7.4): 0.9544796
• Log P: 3.1015997
• Molar Refractivity: 110.5101 cm^3
• Polarizability: 42.515984 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10