1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase ID: 554889
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C18H27NO3/c1-14-13-19(12-11-18(14,2)21)17(20)6-4-5-15-7-9-16(22-3)10-8-15/h7-10,14,21H,4-6,11-13H2,1-3H3/t14-,18+/m1/s1
• InChIKey: YBAYJRYSIURFKU-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• Synonyms: (3R*,4S*)-1-[4-(4-methoxyphenyl)butanoyl]-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.0608294
• Log P: 2.0608294
• Molar Refractivity: 87.4253 cm^3
• Polarizability: 34.199123 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.716387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0608292

供应商提供(Chembridge)

• Log P: 2.78
• LOG S: -3.8
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1