1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase ID: 437697
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: c1(C(=O)C2CN(Cc3cc4c(c(c3)OC)OCO4)CCC2)c(ccs1)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2sccc2C)cc2c1OCO2
• InChI: InChI=1S/C20H23NO4S/c1-13-5-7-26-20(13)18(22)15-4-3-6-21(11-15)10-14-8-16(23-2)19-17(9-14)24-12-25-19/h5,7-9,15H,3-4,6,10-12H2,1-2H3
• InChIKey: BQKLBMRZHIZIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: {1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578492
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.122791
• LogD (pH = 7.4): 3.591004
• Log P: 3.7897646
• Molar Refractivity: 100.8069 cm^3
• Polarizability: 39.086243 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.97
• LOG S: -2.38
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4