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

• ChemBase ID: 501760
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(C1(CCN(CC1)C)c1ccccc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CN1CCC(CC1)(C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-16-12-19(28-24-16)13-17-14-27-15-20(17)23-21(26)22(8-10-25(2)11-9-22)18-6-4-3-5-7-18/h3-7,12,17,20H,8-11,13-15H2,1-2H3,(H,23,26)/t17-,20+/m1/s1
• InChIKey: UDOGIRZAOIJZLC-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-phenylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-phenylpiperidine-4-carboxamide
• Synonyms: 1-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-phenylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4849616
• LogD (pH = 7.4): 0.19767547
• Log P: 1.5887636
• Molar Refractivity: 108.4724 cm^3
• Polarizability: 41.734257 Å^3
• Polar Surface Area: 67.6 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: 1.1
• LOG S: -2.94
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5