1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethan-1-one

• ChemBase ID: 766962
• Molecular Formular: C19H29FN2O2
• Molecular Mass: 336.4441632
• Monoisotopic Mass: 336.2213064
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)F)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H29FN2O2/c1-14-6-7-15(11-17(14)20)12-19(24)22-9-8-18(21(2)3)16(13-22)5-4-10-23/h6-7,11,16,18,23H,4-5,8-10,12-13H2,1-3H3/t16-,18+/m1/s1
• InChIKey: DHNNAGWVHCFKOW-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-(3-fluoro-4-methylphenyl)ethanone
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(3-fluoro-4-methylphenyl)acetyl]piperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5873898
• LogD (pH = 7.4): -0.62526083
• Log P: 1.8661153
• Molar Refractivity: 95.237 cm^3
• Polarizability: 36.47319 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.23
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6