1-(azepan-1-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 650770
• Molecular Formular: C19H34N2O3
• Molecular Mass: 338.48486
• Monoisotopic Mass: 338.25694296
• SMILES: [C@]1([C@@H](CN(CC(=O)N2CCCCCC2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: O=C(N1CCCCCC1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H34N2O3/c1-16-14-20(15-18(22)21-9-4-2-3-5-10-21)11-8-19(16,23)17-6-12-24-13-7-17/h16-17,23H,2-15H2,1H3/t16-,19+/m1/s1
• InChIKey: AYNQCABKUTXKKV-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-[2-(1-azepanyl)-2-oxoethyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2730465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.562746
• LogD (pH = 7.4): 0.17530717
• Log P: 0.7464358
• Molar Refractivity: 95.7551 cm^3
• Polarizability: 37.58764 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.06
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3