(2E)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 637411
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: N1(C(=O)/C=C/c2sccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)/C=C/c1cccs1
• InChI: InChI=1S/C20H22N2O3S/c23-20(8-6-17-4-2-12-26-17)22-9-1-3-16(14-22)21-15-5-7-18-19(13-15)25-11-10-24-18/h2,4-8,12-13,16,21H,1,3,9-11,14H2/b8-6+
• InChIKey: JHUAUZSNMLVLBJ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2E)-3-(2-thienyl)-2-propenoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7651038
• LogD (pH = 7.4): 2.9398184
• Log P: 2.9425733
• Molar Refractivity: 104.0168 cm^3
• Polarizability: 39.07702 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: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -5.42
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4