N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 768712
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H22N2O3S/c22-19(14-5-6-17-18(11-14)24-9-8-23-17)20-15-3-1-7-21(12-15)13-16-4-2-10-25-16/h2,4-6,10-11,15H,1,3,7-9,12-13H2,(H,20,22)
• InChIKey: VWAMUDLYDSEMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-[1-(2-thienylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.78005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30573532
• LogD (pH = 7.4): 2.0568514
• Log P: 2.6822584
• Molar Refractivity: 97.7233 cm^3
• Polarizability: 37.57442 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.78
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4