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

• ChemBase ID: 613956
• Molecular Formular: C21H28N4O4
• Molecular Mass: 400.47142
• Monoisotopic Mass: 400.2110554
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)NCC(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)CNC(=O)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H28N4O4/c1-28-19(26)14-22-20(27)15-6-10-24(11-7-15)16-8-12-25(13-9-16)21-23-17-4-2-3-5-18(17)29-21/h2-5,15-16H,6-14H2,1H3,(H,22,27)
• InChIKey: VKRAXWCMVCWBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-4-yl}formamido)acetate
• IUPAC Traditional name: methyl 2-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-4-yl}formamido)acetate
• Synonyms: methyl N-{[1'-(1,3-benzoxazol-2-yl)-1,4'-bipiperidin-4-yl]carbonyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.587361
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9521111
• LogD (pH = 7.4): -0.36233988
• Log P: 1.2526869
• Molar Refractivity: 108.0306 cm^3
• Polarizability: 42.793777 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.01
• LOG S: -4.0
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5