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

• ChemBase ID: 679979
• Molecular Formular: C21H32N2O4S
• Molecular Mass: 408.55478
• Monoisotopic Mass: 408.20827851
• SMILES: N1(C(=O)CCSC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C21H32N2O4S/c1-26-18-8-7-17(19(13-18)27-2)14-22-20(24)9-6-16-5-4-11-23(15-16)21(25)10-12-28-3/h7-8,13,16H,4-6,9-12,14-15H2,1-3H3,(H,22,24)
• InChIKey: GIBVBCAGGKUTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.05
• LOG S: -4.08
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 113.0794 cm^3
• Polarizability: 44.059055 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 15.391495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0853055
• LogD (pH = 7.4): 2.0853057
• Log P: 2.0853057