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

• ChemBase ID: 442535
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)NCCCC(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H32N4O4/c1-30-21(28)7-4-12-24-22(29)17-8-13-26(14-9-17)18-10-15-27(16-11-18)23-25-19-5-2-3-6-20(19)31-23/h2-3,5-6,17-18H,4,7-16H2,1H3,(H,24,29)
• InChIKey: UIBAZMQTRGOKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.631538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4264421
• LogD (pH = 7.4): 0.16332918
• Log P: 1.7783608
• Molar Refractivity: 117.485 cm^3
• Polarizability: 46.471333 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -4.81
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 7