2-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide

• ChemBase ID: 793643
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H27N5O3/c21-18(26)12-22-19(27)14-4-3-9-25(13-14)15-7-10-24(11-8-15)20-23-16-5-1-2-6-17(16)28-20/h1-2,5-6,14-15H,3-4,7-13H2,(H2,21,26)(H,22,27)
• InChIKey: BURSLPDLNUSGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• IUPAC Traditional name: 2-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-1'-(1,3-benzoxazol-2-yl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.689499
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8733313
• LogD (pH = 7.4): -1.4521075
• Log P: 0.45575765
• Molar Refractivity: 104.9297 cm^3
• Polarizability: 41.392303 Å^3
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -2.99
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 5