(3R,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol

• ChemBase ID: 484441
• Molecular Formular: C16H21ClFNO
• Molecular Mass: 297.7954432
• Monoisotopic Mass: 297.1295702
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1cc(c(cc1)Cl)F)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H21ClFNO/c1-11-9-19(7-6-16(11,20)13-3-4-13)10-12-2-5-14(17)15(18)8-12/h2,5,8,11,13,20H,3-4,6-7,9-10H2,1H3/t11-,16+/m1/s1
• InChIKey: ZJLBETKCSFBMRK-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-(4-chloro-3-fluorobenzyl)-4-cyclopropyl-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -2.99
• Polar Surface Area: 23.47 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.281099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0394201
• LogD (pH = 7.4): 2.7265804
• Log P: 3.1631184
• Molar Refractivity: 79.5942 cm^3
• Polarizability: 30.987875 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3