1-cyclopropanecarbonyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide

• ChemBase ID: 830096
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H27N3O4/c1-12-8-16(26-21-12)9-15-10-25-11-17(15)20-18(23)13-4-6-22(7-5-13)19(24)14-2-3-14/h8,13-15,17H,2-7,9-11H2,1H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: FICCKNMPFUVCAP-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09437005
• LogD (pH = 7.4): -0.09436417
• Log P: -0.09436409
• Molar Refractivity: 95.5468 cm^3
• Polarizability: 36.691284 Å^3
• Polar Surface Area: 84.67 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: -0.48
• LOG S: -2.73
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5