1-(5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 658117
• Molecular Formular: C20H22N2O4S
• Molecular Mass: 386.46468
• Monoisotopic Mass: 386.13002819
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H22N2O4S/c1-13(23)18-6-7-19(27-18)20(24)22-8-2-3-15(12-22)21-14-4-5-16-17(11-14)26-10-9-25-16/h4-7,11,15,21H,2-3,8-10,12H2,1H3
• InChIKey: HMKKEKHDJBJUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-{5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(5-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9541821
• LogD (pH = 7.4): 2.1247275
• Log P: 2.1274025
• Molar Refractivity: 104.458 cm^3
• Polarizability: 39.155148 Å^3
• Polar Surface Area: 67.87 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: 2.49
• LOG S: -4.12
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4