1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 615267
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C18H27NO4/c1-17(2)12-19(10-9-18(17,21)13-22-3)16(20)11-14-7-5-6-8-15(14)23-4/h5-8,21H,9-13H2,1-4H3/t18-/m1/s1
• InChIKey: WVHHNPOINCUTEL-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone
• Synonyms: (4S)-4-(methoxymethyl)-1-[(2-methoxyphenyl)acetyl]-3,3-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2602602
• LogD (pH = 7.4): 1.26026
• Log P: 1.2602603
• Molar Refractivity: 88.8611 cm^3
• Polarizability: 34.898354 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.13
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5