[(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 628815
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: N1(C(=O)c2nocc2)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1ccon1
• InChI: InChI=1S/C17H28N4O3/c1-19-4-2-5-20(7-6-19)10-14-9-15(13-22)12-21(11-14)17(23)16-3-8-24-18-16/h3,8,14-15,22H,2,4-7,9-13H2,1H3/t14-,15+/m1/s1
• InChIKey: MLFKDPQKXHJDOP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]methanol
• Synonyms: {(3S*,5R*)-1-(3-isoxazolylcarbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4300585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2230544
• LogD (pH = 7.4): -2.6698208
• Log P: -0.57247216
• Molar Refractivity: 93.3871 cm^3
• Polarizability: 35.342823 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.22
• LOG S: -1.07
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4