3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase ID: 860841
• Molecular Formular: C18H26F2N2O3
• Molecular Mass: 356.4074464
• Monoisotopic Mass: 356.19114914
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: COc1ccc(c(c1CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C)F)F
• InChI: InChI=1S/C18H26F2N2O3/c1-21(2)15-8-9-22(10-12(15)4-7-17(23)24)11-13-16(25-3)6-5-14(19)18(13)20/h5-6,12,15H,4,7-11H2,1-3H3,(H,23,24)/t12-,15+/m1/s1
• InChIKey: SOOIBZSHJSRYNP-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• Synonyms: 3-[(3R*,4S*)-1-(2,3-difluoro-6-methoxybenzyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.6481261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0442432
• LogD (pH = 7.4): -0.6228971
• Log P: -0.6173637
• Molar Refractivity: 92.2316 cm^3
• Polarizability: 35.3326 Å^3
• Polar Surface Area: 53.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -5.52
• Polar Surface Area: 53.01 Å^2