1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 723632
• Molecular Formular: C20H32N2O3S
• Molecular Mass: 380.54468
• Monoisotopic Mass: 380.21336389
• SMILES: N1(C(=O)CCSC)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H32N2O3S/c1-21(12-9-16-7-8-18(24-2)19(14-16)25-3)17-6-5-11-22(15-17)20(23)10-13-26-4/h7-8,14,17H,5-6,9-13,15H2,1-4H3
• InChIKey: UKOYDAVGKJIOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(methylthio)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49090648
• LogD (pH = 7.4): 1.1458809
• Log P: 2.657208
• Molar Refractivity: 108.8648 cm^3
• Polarizability: 42.45123 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -2.39
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6