(2-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase ID: 769715
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: N1(C(=O)CNC(=O)N)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H22N4O4/c17-16(22)18-9-15(21)20-5-1-2-12(10-20)19-11-3-4-13-14(8-11)24-7-6-23-13/h3-4,8,12,19H,1-2,5-7,9-10H2,(H3,17,18,22)
• InChIKey: XKKOMCMOHTZNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685575
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9009085
• LogD (pH = 7.4): -0.77051425
• Log P: -0.76856893
• Molar Refractivity: 88.1909 cm^3
• Polarizability: 33.412067 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.53
• LOG S: -2.5
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 4