2-[methyl(piperidin-4-yl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 487265
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN(C2CCNCC2)C)COC1
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H28N4O3/c1-12-7-15(24-20-12)8-13-10-23-11-16(13)19-17(22)9-21(2)14-3-5-18-6-4-14/h7,13-14,16,18H,3-6,8-11H2,1-2H3,(H,19,22)/t13-,16+/m1/s1
• InChIKey: HMRPLXNMNSCWJX-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.372753
• LogD (pH = 7.4): -3.804395
• Log P: -1.0524238
• Molar Refractivity: 91.7355 cm^3
• Polarizability: 35.53582 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.52
• LOG S: -2.52
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 6