4-(azepan-1-yl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-oxobutanamide

• ChemBase ID: 339197
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: N1(C(=O)CCC(=O)NC[C@H]2[C@H](O)CNCC2)CCCCCC1
• Canonical SMILES: O=C(CCC(=O)N1CCCCCC1)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C16H29N3O3/c20-14-12-17-8-7-13(14)11-18-15(21)5-6-16(22)19-9-3-1-2-4-10-19/h13-14,17,20H,1-12H2,(H,18,21)/t13-,14+/m0/s1
• InChIKey: ILSCCUAVEQECNZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-oxobutanamide
• IUPAC Traditional name: 4-(azepan-1-yl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-oxobutanamide
• Synonyms: 4-azepan-1-yl-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-4-oxobutanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.46
• LOG S: -2.39
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 3
• LogD (pH = 5.5): -4.135718
• LogD (pH = 7.4): -2.9796505
• Log P: -0.9753931
• Molar Refractivity: 84.8516 cm^3
• Polarizability: 33.3269 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.529723
• H Acceptors: 4