1-({3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol

• ChemBase ID: 488798
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: c1(C(=O)N2C(CN3CCCC3)CCCC2)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCCCC1CN1CCCC1
• InChI: InChI=1S/C20H32N4O3/c25-17-6-11-23(12-7-17)15-18-13-19(21-27-18)20(26)24-10-2-1-5-16(24)14-22-8-3-4-9-22/h13,16-17,25H,1-12,14-15H2
• InChIKey: QQPWRXVVPHIYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-({3-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)piperidin-4-ol
• Synonyms: 1-[(3-{[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}isoxazol-5-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8383923
• LogD (pH = 7.4): -0.8672332
• Log P: 0.53566664
• Molar Refractivity: 105.5166 cm^3
• Polarizability: 40.125767 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.57
• LOG S: -1.91
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5