1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase ID: 733807
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCc1cscc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCc1cscc1
• InChI: InChI=1S/C20H26N2O4S/c1-25-17-6-3-5-16(18(17)26-2)12-22-9-4-8-20(24,19(22)23)14-21-11-15-7-10-27-13-15/h3,5-7,10,13,21,24H,4,8-9,11-12,14H2,1-2H3
• InChIKey: AZFOGISAOKAOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• Synonyms: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(3-thienylmethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9442038
• LogD (pH = 7.4): 0.73647845
• Log P: 1.8431697
• Molar Refractivity: 105.1943 cm^3
• Polarizability: 40.983128 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.54
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8