3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase ID: 397582
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(c2nccnc2)CC(NC(=O)Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C18H21N5O3/c24-18(21-13-3-4-15-16(10-13)26-9-8-25-15)22-14-2-1-7-23(12-14)17-11-19-5-6-20-17/h3-6,10-11,14H,1-2,7-9,12H2,(H2,21,22,24)
• InChIKey: FSFRAQRJANOPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6981945
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1485512
• LogD (pH = 7.4): 1.1486596
• Log P: 1.1486611
• Molar Refractivity: 97.1803 cm^3
• Polarizability: 36.272038 Å^3
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.37
• LOG S: -2.96
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 3