(3R,4R)-4-cyclobutyl-1-(2-ethoxybenzoyl)-3-methylpiperidin-4-ol

• ChemBase ID: 537327
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCC1)O)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C19H27NO3/c1-3-23-17-10-5-4-9-16(17)18(21)20-12-11-19(22,14(2)13-20)15-7-6-8-15/h4-5,9-10,14-15,22H,3,6-8,11-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: FDORMVXYABYSHM-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-1-(2-ethoxybenzoyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-1-(2-ethoxybenzoyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-1-(2-ethoxybenzoyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4166727
• LogD (pH = 7.4): 2.4166727
• Log P: 2.4166727
• Molar Refractivity: 90.7149 cm^3
• Polarizability: 35.097908 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -3.87
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4