3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol

• ChemBase ID: 504648
• Molecular Formular: C18H29FN2O2
• Molecular Mass: 324.4334632
• Monoisotopic Mass: 324.2213064
• SMILES: c1(CN2C[C@H]([C@H](CC2)N(C)C)CCCO)c(ccc(c1)OC)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C18H29FN2O2/c1-20(2)18-8-9-21(12-14(18)5-4-10-22)13-15-11-16(23-3)6-7-17(15)19/h6-7,11,14,18,22H,4-5,8-10,12-13H2,1-3H3/t14-,18+/m1/s1
• InChIKey: TWXIVDZHHWQKQY-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2-fluoro-5-methoxybenzyl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5903096
• LogD (pH = 7.4): -1.0211458
• Log P: 1.8582617
• Molar Refractivity: 92.2785 cm^3
• Polarizability: 35.694088 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -1.99
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7