1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 576335
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2)NCC1CCCO1
• InChI: InChI=1S/C23H32N4O3/c28-22(24-16-19-4-3-15-29-19)17-7-11-26(12-8-17)18-9-13-27(14-10-18)23-25-20-5-1-2-6-21(20)30-23/h1-2,5-6,17-19H,3-4,7-16H2,(H,24,28)
• InChIKey: HFCVWOOJAQKSHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.627569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1574044
• LogD (pH = 7.4): 0.4323669
• Log P: 2.0473986
• Molar Refractivity: 115.4316 cm^3
• Polarizability: 45.66405 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -4.33
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5