N-(2,4-dimethoxyphenyl)-3-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 604135
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: N1(C(=O)CSC)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: CSCC(=O)N1CCC(CC1)CCC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H28N2O4S/c1-24-15-5-6-16(17(12-15)25-2)20-18(22)7-4-14-8-10-21(11-9-14)19(23)13-26-3/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,20,22)
• InChIKey: MDLFIIHRQGXJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-{1-[(methylthio)acetyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8558786
• LogD (pH = 7.4): 1.855877
• Log P: 1.8558786
• Molar Refractivity: 105.5012 cm^3
• Polarizability: 40.378983 Å^3
• Polar Surface Area: 67.87 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: 1.5
• LOG S: -3.76
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5