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

• ChemBase ID: 375437
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)C2CCN(CC2)C2CCCC2)COC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H31N3O3/c1-14-10-18(26-22-14)11-16-12-25-13-19(16)21-20(24)15-6-8-23(9-7-15)17-4-2-3-5-17/h10,15-17,19H,2-9,11-13H2,1H3,(H,21,24)/t16-,19+/m1/s1
• InChIKey: HBRWGJPNJNCOGF-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.18784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1969306
• LogD (pH = 7.4): -1.213087
• Log P: 1.2536472
• Molar Refractivity: 100.2896 cm^3
• Polarizability: 38.794113 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: 1.25
• LOG S: -2.9
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5