(3R,4R)-4-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-methylpiperidin-4-ol

• ChemBase ID: 572049
• Molecular Formular: C17H24FNO2
• Molecular Mass: 293.3763632
• Monoisotopic Mass: 293.17910723
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1cc(c(cc1)F)OC)C)O
• Canonical SMILES: COc1cc(ccc1F)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C17H24FNO2/c1-12-10-19(8-7-17(12,20)14-4-5-14)11-13-3-6-15(18)16(9-13)21-2/h3,6,9,12,14,20H,4-5,7-8,10-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: CBAGQXYCKPIGAN-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclopropyl-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclopropyl-1-(4-fluoro-3-methoxybenzyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19401091
• LogD (pH = 7.4): 1.5794877
• Log P: 2.4014025
• Molar Refractivity: 81.2526 cm^3
• Polarizability: 31.602747 Å^3
• Polar Surface Area: 32.7 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: 2.23
• LOG S: -2.24
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4