1-{1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-ol

• ChemBase ID: 683277
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)N3CCC(CC3)O)CCC2)CC1
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H32N4O3/c28-19-9-14-25(15-10-19)22(29)17-4-3-11-27(16-17)18-7-12-26(13-8-18)23-24-20-5-1-2-6-21(20)30-23/h1-2,5-6,17-19,28H,3-4,7-16H2
• InChIKey: PIDOTLLZIKSLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9885824
• LogD (pH = 7.4): -0.54136366
• Log P: 1.3264526
• Molar Refractivity: 115.6439 cm^3
• Polarizability: 45.591515 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -4.1
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 3