2-cyclobutyl-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 543277
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: N1(C(=O)CC2CCC2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CC1)CC1CCC1
• InChI: InChI=1S/C15H25NO2/c1-11-10-16(14(17)9-12-3-2-4-12)8-7-15(11,18)13-5-6-13/h11-13,18H,2-10H2,1H3/t11-,15+/m1/s1
• InChIKey: QWHSNDBJGUJSPJ-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclobutyl-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-(cyclobutylacetyl)-4-cyclopropyl-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2794485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3317586
• LogD (pH = 7.4): 1.3317592
• Log P: 1.3317593
• Molar Refractivity: 70.8069 cm^3
• Polarizability: 27.999025 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.07
• LOG S: -2.8
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3